2 H H H He Li Li Be B B C N N O F Ne Na Mg Al Si P S Cl Cl K K Ca Sc Ti Ti V V Cr Mn Fe Co Ni Cu Cu Zn Ga Ga 1 2 3 3 6 7 9 10 11 13 14 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 50 51 53 55 57 59 61 63 65 67 69 71 Isotope 1/2 1 1/2 1/2 1 3/2 3/2 3 3/2 1/2 1 1/2 5/2 1/2 3/2 3/2 5/2 5/2 1/2 1/2 3/2 3/2 3/2 3/2 3/2 7/2 7/2 5/2 7/2 6 7/2 3/2 5/2 1/2 7/2 3/2 3/2 3/2 5/2 3/2 3/2 Spin (%) 99.9885 0.0115 1.34E-04 7.59 92.41 100.0 19.9 80.1 1.07 99.636 0.364 0.038 100.0 0.27 100.0 10.00 100.0 4.685 100.0 0.75 75.76 24.24 93.258 6.730 0.135 100.0 7.44 5.41 0.250 99.750 9.501 100.0 2.119 100.0 1.1399 69.15 30.85 4.102 60.108 39.892 Nat. Abund. Natural rel.13C 5.87E+03 6.52E−03 - 3.48E−03 3.79E+00 1.59E+03 8.15E+01 2.32E+01 7.77E+02 1.00E+00 5.90E+00 2.23E−02 6.50E−02 4.89E+03 3.91E−02 5.45E+02 1.58E+00 1.22E+03 2.16E+00 3.91E+02 1.00E−01 2.10E+01 3.88E+00 2.79E+00 3.34E−02 5.10E−02 1.78E+03 9.18E−01 1.20E+00 8.18E−01 2.25E+03 5.07E−01 1.05E+03 4.25E−03 1.64E+03 2.40E−01 3.82E+02 2.08E+02 6.92E−01 2.46E+02 3.35E+02 Molar rel.1H 1.00E+00 9.65E−03 1.21E+00 4.42E−01 8.50E−03 2.94E−01 1.39E−02 1.99E−02 1.65E−01 1.59E−02 1.01E−03 1.04E−03 2.91E−02 8.32E−01 2.46E−03 9.27E−02 2.68E−03 2.07E−01 7.86E−03 6.65E−02 2.27E−03 4.72E−03 2.72E−03 5.10E−04 8.44E−05 6.43E−03 3.02E−01 2.10E−03 3.78E−03 5.57E−02 3.84E−01 9.08E−04 1.79E−01 3.42E−05 2.78E−01 3.59E−03 9.39E−02 1.15E−01 2.87E−03 6.97E−02 1.43E−01 Receptivity 7.04925 300.130 46.072 320.131 228.636 44.167 116.642 42.174 32.245 96.294 75.468 21.688 30.423 40.687 282.404 23.693 79.390 18.373 78.204 59.627 121.495 23.038 29.406 24.478 14.005 7.687 20.199 72.907 16.920 16.924 29.924 78.943 16.965 74.400 9.718 71.212 26.820 79.581 85.248 18.779 72.035 91.530 9.39798 400.130 61.422 426.795 304.815 58.883 155.506 56.226 42.989 128.378 100.613 28.915 40.560 54.243 376.498 31.587 105.842 24.494 104.261 79.495 161.976 30.714 39.204 32.634 18.672 10.249 26.929 97.199 22.557 22.563 39.894 105.246 22.617 99.189 12.955 94.939 35.756 106.096 113.652 25.035 96.037 122.026 11.7467 500.130 76.773 533.459 380.994 73.600 194.370 70.277 53.732 160.462 125.758 36.141 50.697 67.800 470.592 39.482 132.294 30.616 130.318 99.362 202.457 38.390 49.002 40.789 23.338 12.810 33.659 121.490 28.195 28.203 49.865 131.549 28.270 123.978 16.193 118.666 44.692 132.612 142.055 31.292 120.038 152.523 14.0954 600.130 92.124 640.123 457.173 88.316 233.233 84.329 64.476 192.546 150.903 43.367 60.834 81.356 564.686 47.376 158.746 36.738 156.375 119.229 242.938 46.066 58.800 48.945 28.004 15.371 40.389 145.782 33.833 33.842 59.835 157.852 33.922 148.768 19.431 142.393 53.628 159.127 170.459 37.549 144.039 183.020 16.4442 700.130 107.474 746.786 533.352 103.032 272.097 98.381 75.220 224.630 176.048 50.594 70.971 94.913 658.780 55.270 185.198 42.859 182.432 139.096 283.419 53.742 68.598 57.101 32.671 17.932 47.119 170.074 39.470 39.481 69.805 184.155 39.575 173.557 22.669 166.120 62.564 185.643 198.863 43.806 168.041 213.517 17.6185 750.130 115.150 800.118 571.441 110.390 291.529 105.407 80.591 240.672 188.620 54.207 76.039 101.691 705.827 59.217 198.424 45.920 195.460 149.030 303.659 57.580 73.497 61.179 35.004 19.213 50.484 182.220 42.289 42.300 74.790 197.306 42.401 185.951 24.288 177.984 67.032 198.901 213.065 46.934 180.041 228.765 18.7929 800.130 122.825 853.450 609.531 117.748 310.961 112.433 85.963 256.714 201.193 57.820 81.107 108.469 752.874 63.165 211.650 48.981 208.489 158.963 323.900 61.418 78.396 65.256 37.337 20.494 53.849 194.366 45.108 45.120 79.775 210.458 45.227 198.346 25.906 189.847 71.500 212.158 227.266 50.063 192.042 244.013 19.9673 850.130 130.500 906.782 647.620 125.106 330.393 119.459 91.335 272.755 213.765 61.433 86.176 115.248 799.921 67.112 224.876 52.042 221.517 168.897 344.140 65.256 83.295 69.334 39.670 21.774 57.214 206.511 47.926 47.939 84.761 223.609 48.054 210.741 27.525 201.711 75.968 225.416 241.468 53.191 204.043 259.262 21.1416 900.130 138.175 960.114 685.710 132.464 349.825 126.485 96.707 288.797 226.338 65.046 91.244 122.026 846.968 71.059 238.101 55.103 234.546 178.831 364.380 69.094 88.194 73.412 42.003 23.055 60.579 218.657 50.745 50.759 89.746 236.761 50.880 223.135 29.144 213.575 80.436 238.674 255.670 56.319 216.043 274.510 22.3160 950.130 145.851 1013.446 723.799 139.822 369.257 133.510 102.079 304.839 238.910 68.659 96.312 128.804 894.015 75.006 251.327 58.163 247.574 188.764 384.621 72.932 93.093 77.490 44.337 24.336 63.944 230.803 53.564 53.578 94.731 249.912 53.706 235.530 30.763 225.438 84.904 251.931 269.872 59.448 228.044 289.758 23.4904 1000.130 153.526 1066.778 761.889 147.180 388.688 140.536 107.451 320.881 251.483 72.273 101.381 135.582 941.062 78.953 264.553 61.224 260.602 198.698 404.861 76.770 97.992 81.568 46.670 25.616 67.309 242.949 56.383 56.398 99.716 263.064 56.532 247.924 32.382 237.302 89.372 265.189 284.074 62.576 240.045 305.007 LarmorFrequencies(MHz)vs.BrukerFieldStrengths(Tesla) Freq.to3decimalsareexperimentalforIUPACStandards;freq.to2dec.arecalculatedfrommagn.moments NMRFrequencyTables NMRFrequenciesvs.BrukerFieldStrengths–sortedbyincreasingatomicnumber Ge As Se Br Br Kr Rb Rb Sr Y Zr Nb Mo Mo Tc Ru Ru Rh Pd Ag Ag Cd Cd In In Sn Sn Sn Sb Sb Te Te I Xe Xe Cs Ba Ba La La Pr 73 75 77 79 81 83 85 87 87 89 91 93 95 97 99 99 101 103 105 107 109 111 113 113 115 115 117 119 121 123 123 125 127 129 131 133 135 137 138 139 141 Isotope 9/2 3/2 1/2 3/2 3/2 9/2 5/2 3/2 9/2 1/2 5/2 9/2 5/2 5/2 9/2 5/2 5/2 1/2 5/2 1/2 1/2 1/2 1/2 9/2 9/2 1/2 1/2 1/2 5/2 7/2 1/2 1/2 5/2 1/2 3/2 7/2 3/2 3/2 5 7/2 5/2 Spin (%) 7.76 100.0 7.63 50.69 49.31 11.500 72.17 27.83 7.00 100.0 11.22 100.0 15.90 9.56 12.76 17.06 100.0 22.33 51.839 48.161 12.80 12.22 4.29 95.71 0.34 7.68 8.59 57.21 42.79 0.89 7.07 100.0 26.4006 21.2324 100.0 6.592 11.232 0.090 99.910 100.0 Nat. Abund. Natural rel.13C 6.44E−01 1.49E+02 3.15E+00 2.37E+02 2.88E+02 1.28E+00 4.50E+01 2.90E+02 1.12E+00 7.00E−01 6.26E+00 2.87E+03 3.06E+00 1.96E+00 - 8.46E−01 1.58E+00 1.86E−01 1.49E+00 2.05E−01 2.90E−01 7.27E+00 7.94E+00 8.85E+01 1.99E+03 7.11E−01 2.08E+01 2.66E+01 5.48E+02 1.17E+02 9.61E−01 1.34E+01 5.60E+02 3.35E+01 3.51E+00 2.84E+02 1.94E+00 4.62E+00 4.97E−01 3.56E+02 1.97E+03 LarmorFrequencies(MHz)vs.BrukerFieldStrengths(Tesla) Freq.to3decimalsareexperimentalforIUPACStandards;freq.to2dec.arecalculatedfrommagn.moments Molar 7.04925 9.39798 11.7467 14.0954 16.4442 17.6185 18.7929 19.9673 21.1416 22.3160 23.4904 rel.1H 1.41E−03 10.469 13.958 17.446 20.934 24.423 26.167 27.911 29.655 31.399 33.144 34.888 2.54E−02 51.390 68.513 85.635 102.758 119.881 128.442 137.003 145.564 154.126 162.687 171.248 7.03E−03 57.239 76.311 95.382 114.454 133.525 143.061 152.597 162.133 171.668 181.204 190.740 7.94E−02 75.195 100.248 125.302 150.356 175.410 187.937 200.464 212.991 225.518 238.045 250.572 9.95E−02 81.055 108.061 135.068 162.074 189.081 202.584 216.087 229.591 243.094 256.597 270.100 1.90E−03 11.548 15.395 19.243 23.091 26.938 28.862 30.786 32.710 34.633 36.557 38.481 1.06E−02 28.977 38.632 48.287 57.942 67.597 72.425 77.252 82.080 86.907 91.735 96.562 1.77E−01 98.204 130.924 163.645 196.365 229.086 245.446 261.806 278.166 294.527 310.887 327.247 2.72E−03 13.007 17.341 21.675 26.009 30.342 32.509 34.676 36.843 39.010 41.177 43.344 1.19E−04 14.707 19.607 24.507 29.408 34.308 36.758 39.208 41.658 44.108 46.558 49.008 9.49E−03 27.901 37.197 46.494 55.790 65.086 69.734 74.382 79.031 83.679 88.327 92.975 4.88E−01 73.460 97.936 122.413 146.889 171.365 183.603 195.841 208.079 220.317 232.555 244.794 3.27E−03 19.559 26.076 32.593 39.110 45.627 48.885 52.144 55.402 58.661 61.919 65.178 3.49E−03 19.970 26.623 33.277 39.931 46.585 49.911 53.238 56.565 59.892 63.219 66.546 3.82E−01 67.554 90.063 112.571 135.079 157.588 168.842 180.096 191.350 202.604 213.858 225.113 1.13E−03 13.821 18.427 23.032 27.637 32.242 34.545 36.847 39.150 41.452 43.755 46.057 1.57E−03 15.491 20.652 25.814 30.975 36.136 38.717 41.298 43.878 46.459 49.040 51.620 3.17E−05 9.563 12.750 15.936 19.123 22.309 23.902 25.496 27.089 28.682 30.275 31.869 1.13E−03 13.734 18.310 22.886 27.463 32.039 34.327 36.615 38.903 41.191 43.479 45.767 6.74E−05 12.149 16.197 20.244 24.292 28.340 30.364 32.388 34.412 36.436 38.460 40.483 1.02E−04 13.967 18.620 23.274 27.927 32.581 34.908 37.234 39.561 41.888 44.215 46.541 9.66E−03 63.674 84.890 106.105 127.320 148.536 159.144 169.751 180.359 190.967 201.575 212.182 1.11E−02 66.608 88.802 110.995 133.188 155.381 166.478 177.574 188.671 199.767 210.864 221.961 3.51E−01 65.626 87.491 109.357 131.223 153.089 164.022 174.954 185.887 196.820 207.753 218.686 3.53E−01 65.766 87.679 109.592 131.504 153.417 164.373 175.330 186.286 197.242 208.198 219.155 3.56E−02 98.199 130.918 163.636 196.355 229.074 245.433 261.793 278.152 294.511 310.871 327.230 4.60E−02 106.943 142.575 178.208 213.840 249.472 267.288 285.104 302.921 320.737 338.553 356.369 5.27E−02 111.920 149.211 186.502 223.792 261.083 279.728 298.374 317.019 335.664 354.309 372.955 1.63E−01 71.823 95.753 119.684 143.615 167.545 179.510 191.476 203.441 215.406 227.372 239.337 4.66E−02 38.894 51.854 64.813 77.772 90.731 97.211 103.691 110.170 116.650 123.129 129.609 1.84E−02 78.543 104.713 130.883 157.052 183.222 196.307 209.392 222.477 235.562 248.647 261.731 3.22E−02 94.690 126.240 157.790 189.340 220.889 236.664 252.439 268.214 283.989 299.764 315.539 9.54E−02 60.048 80.056 100.063 120.071 140.078 150.082 160.086 170.090 180.093 190.097 200.101 2.16E−02 83.467 111.277 139.087 166.897 194.707 208.613 222.518 236.423 250.328 264.233 278.138 2.82E−03 24.742 32.986 41.230 49.474 57.718 61.840 65.962 70.084 74.206 78.328 82.450 4.84E−02 39.365 52.482 65.598 78.714 91.830 98.388 104.946 111.504 118.062 124.620 131.178 5.01E−03 29.816 39.751 49.685 59.620 69.554 74.521 79.489 84.456 89.423 94.390 99.357 7.00E−03 33.353 44.466 55.579 66.692 77.805 83.361 88.918 94.474 100.031 105.587 111.144 9.40E−02 39.600 52.794 65.989 79.183 92.377 98.974 105.572 112.169 118.766 125.363 131.960 6.06E−02 42.395 56.521 70.647 84.772 98.898 105.961 113.023 120.086 127.149 134.212 141.275 3.35E−01 91.89 122.51 153.12 183.74 214.36 229.67 244.97 260.28 275.59 290.90 306.21 Receptivity NMRFrequencyTables NMRFrequenciesvs.BrukerFieldStrengths–sortedbyincreasingatomicnumber 3 4 143 145 147 149 151 153 155 157 159 161 163 165 167 169 171 173 175 176 177 179 181 183 185 187 187 189 191 193 195 197 199 201 203 205 207 209 209 231 235 Nd Nd Sm Sm Eu Eu Gd Gd Tb Dy Dy Ho Er Tm Yb Yb Lu Lu Hf Hf Ta W Re Re Os Os Ir Ir Pt Au Hg Hg Tl Tl Pb Bi Po Pa U Isotope 7/2 7/2 7/2 7/2 5/2 5/2 3/2 3/2 3/2 5/2 5/2 7/2 7/2 1/2 1/2 5/2 7/2 7 7/2 9/2 7/2 1/2 5/2 5/2 1/2 3/2 3/2 3/2 1/2 3/2 1/2 3/2 1/2 1/2 1/2 9/2 1/2 3/2 7/2 Spin 12.2 8.3 14.99 13.82 47.81 52.19 14.80 15.65 100.0 18.889 24.896 100.0 22.869 100.0 14.28 16.13 97.41 2.59 18.60 13.62 99.988 14.31 37.40 62.60 1.96 16.15 37.3 62.7 33.832 100.0 16.87 13.18 29.52 70.48 22.1 100.0 100.0 0.7204 (%) Nat. Abund. Natural rel.13C 2.43E+00 3.87E−01 1.34E+00 6.92E−01 5.04E+02 4.73E+01 1.26E−01 3.00E−01 4.08E+02 5.26E−01 1.91E+00 1.16E+03 6.77E−01 3.32E+00 4.63E+00 1.28E+00 1.79E+02 6.05E+00 1.53E+00 4.38E−01 2.20E+02 6.31E−02 3.05E+02 5.26E+02 1.43E−03 2.32E+00 6.38E−02 1.37E−01 2.07E+01 1.62E−01 5.89E+00 1.16E+00 3.40E+02 8.36E+02 1.18E+01 8.48E+02 - 4.06E+02 6.53E−03 43.59 26.85 33.35 27.49 198.92 87.80 24.56 32.21 192.33 27.50 38.56 169.11 23.08 66.18 140.017 38.96 91.36 64.85 32.48 20.40 95.932 33.337 180.226 182.042 18.262 62.133 14.39 15.63 172.002 14.15 143.310 52.901 457.060 461.546 167.392 128.575 194.81 191.95 14.734 46.31 28.53 35.43 29.21 211.35 93.29 26.10 34.22 204.35 29.22 40.97 179.68 24.52 70.32 148.767 41.39 97.07 68.90 34.51 21.68 101.927 35.420 191.488 193.418 19.403 66.016 15.29 16.61 182.751 15.03 152.265 56.207 485.621 490.388 177.852 136.610 206.99 203.94 15.654 49.04 30.20 37.52 30.93 223.78 98.78 27.63 36.24 216.37 30.94 43.38 190.25 25.96 74.45 157.517 43.83 102.78 72.95 36.53 22.95 107.922 37.503 202.751 204.794 20.544 69.899 16.19 17.59 193.499 15.92 161.221 59.513 514.183 519.230 188.313 144.644 219.16 215.94 16.575 51.76 31.88 39.60 32.64 236.22 104.26 29.17 38.25 228.39 32.66 45.79 200.82 27.40 78.59 166.266 46.26 108.49 77.01 38.56 24.23 113.917 39.586 214.013 216.170 21.685 73.781 17.09 18.56 204.247 16.80 170.176 62.819 542.745 548.071 198.773 152.679 231.34 227.93 17.496 54.48 33.56 41.68 34.36 248.65 109.75 30.70 40.26 240.41 34.38 48.20 211.38 28.85 82.72 175.016 48.69 114.20 81.06 40.59 25.50 119.912 41.669 225.275 227.546 22.826 77.664 17.99 19.54 214.996 17.69 179.132 66.124 571.306 576.913 209.233 160.714 243.51 239.93 18.416 18.7929 19.9673 21.1416 22.3160 23.4904 LarmorFrequencies(MHz)vs.BrukerFieldStrengths(Tesla) Freq.to3decimalsareexperimentalforIUPACStandards;freq.to2dec.arecalculatedfrommagn.moments Molar 7.04925 9.39798 11.7467 14.0954 16.4442 17.6185 rel.1H 3.39E−03 16.35 21.80 27.25 32.69 38.14 40.86 7.93E−04 10.07 13.43 16.78 20.14 23.49 25.17 1.52E−03 12.51 16.68 20.84 25.01 29.18 31.26 8.52E−04 10.31 13.75 17.18 20.62 24.06 25.77 1.79E−01 74.62 99.48 124.34 149.20 174.06 186.49 1.54E−02 32.94 43.91 54.88 65.86 76.83 82.32 1.45E−04 9.21 12.28 15.35 18.42 21.49 23.03 3.26E−04 12.08 16.11 20.13 24.16 28.19 30.20 6.94E−02 72.14 96.18 120.22 144.26 168.29 180.31 4.74E−04 10.32 13.75 17.19 20.63 24.07 25.78 1.31E−03 14.46 19.28 24.10 28.92 33.74 36.15 1.98E−01 63.43 84.57 105.71 126.84 147.98 158.54 5.04E−04 8.66 11.54 14.42 17.31 20.19 21.63 5.66E−04 24.82 33.10 41.37 49.64 57.91 62.04 5.52E−03 52.521 70.020 87.519 105.019 122.518 131.268 1.35E−03 14.61 19.48 24.35 29.22 34.09 36.52 3.13E−02 34.27 45.69 57.11 68.53 79.94 85.65 3.98E−02 24.33 32.43 40.53 48.64 56.74 60.80 1.40E−03 12.18 16.24 20.30 24.36 28.42 30.45 5.47E−04 7.65 10.20 12.75 15.30 17.85 19.13 3.74E−02 35.984 47.974 59.964 71.953 83.943 89.938 7.50E−05 12.505 16.671 20.837 25.004 29.170 31.253 1.39E−01 67.603 90.128 112.652 135.177 157.701 168.964 1.43E−01 68.284 91.036 113.788 136.539 159.291 170.667 1.24E−05 6.850 9.132 11.415 13.697 15.979 17.120 2.44E−03 23.306 31.072 38.837 46.602 54.368 58.251 2.91E−05 5.40 7.20 9.00 10.79 12.59 13.49 3.73E−05 5.86 7.82 9.77 11.73 13.68 14.66 1.04E−02 64.518 86.015 107.512 129.009 150.505 161.254 2.76E−05 5.31 7.08 8.84 10.61 12.38 13.26 5.94E−03 53.756 71.667 89.577 107.488 125.399 134.354 1.49E−03 19.843 26.455 33.067 39.678 46.290 49.595 1.96E−01 171.444 228.567 285.690 342.813 399.937 428.498 2.02E−01 173.127 230.810 288.494 346.178 403.862 432.704 9.06E−03 62.789 83.710 104.630 125.551 146.471 156.932 1.44E−01 48.229 64.298 80.367 96.437 112.506 120.541 1.44E−02 73.08 97.42 121.77 146.12 170.47 182.64 6.90E−02 72.00 95.99 119.98 143.97 167.96 179.96 1.54E−04 5.527 7.368 9.209 11.051 12.892 13.813 Receptivity NMRFrequencyTables NMRFrequenciesvs.BrukerFieldStrengths–sortedbyincreasingatomicnumber 3 1 19 3 205 203 31 7 119 117 87 115 11 125 141 71 65 129 81 63 23 51 123 27 13 79 151 55 93 209 45 159 69 231 121 59 187 185 99 113 115 H H F He Tl Tl P Li Sn Sn Rb Sn B Te Pr Ga Cu Xe Br Cu Na V Te Al C Br Eu Mn Nb Po Sc Tb Ga Pa Sb Co Re Re Tc Cd In Isotope (%) 99.9885 100.0 1.34E–04 70.48 29.52 100.0 92.41 8.59 7.68 27.83 0.34 80.1 7.07 100.0 39.892 30.85 26.4006 49.31 69.15 100.0 99.750 0.89 100.0 1.07 50.69 47.81 100.0 100.0 100.0 100.0 60.108 100.0 57.21 100.0 62.60 37.40 12.22 95.71 1/2 1/2 1/2 1/2 1/2 1/2 1/2 3/2 1/2 1/2 3/2 1/2 3/2 1/2 5/2 3/2 3/2 1/2 3/2 3/2 3/2 7/2 1/2 5/2 1/2 3/2 5/2 5/2 9/2 1/2 7/2 3/2 3/2 3/2 5/2 7/2 5/2 5/2 9/2 1/2 9/2 Nat. Abund. Spin – 5.87E+03 4.89E+03 3.48E–03 8.36E+02 3.40E+02 3.91E+02 1.59E+03 2.66E+01 2.08E+01 2.90E+02 7.11E–01 7.77E+02 1.34E+01 1.97E+03 3.35E+02 2.08E+02 3.35E+01 2.88E+02 3.82E+02 5.45E+02 2.25E+03 9.61E–01 1.22E+03 1.00E+00 2.37E+02 5.04E+02 1.05E+03 2.87E+03 – 1.78E+03 4.08E+02 2.46E+02 4.06E+02 5.48E+02 1.64E+03 5.26E+02 3.05E+02 – 7.94E+00 1.99E+03 Natural rel.13C Molar rel.1H 1.21E+00 1.00E+00 8.32E–01 4.42E–01 2.02E–01 1.96E–01 6.65E–02 2.94E–01 5.27E–02 4.60E–02 1.77E–01 3.56E–02 1.65E–01 3.22E–02 3.35E–01 1.43E–01 1.15E–01 2.16E–02 9.95E–02 9.39E–02 9.27E–02 3.84E–01 1.84E–02 2.07E–01 1.59E–02 7.94E–02 1.79E–01 1.79E–01 4.88E–01 1.44E–02 3.02E–01 6.94E–02 6.97E–02 6.90E–02 1.63E–01 2.78E–01 1.43E–01 1.39E–01 3.82E–01 1.11E–02 3.53E–01 Receptivity 320.131 300.130 282.404 228.636 173.127 171.444 121.495 116.642 111.920 106.943 98.204 98.199 96.294 94.690 91.89 91.530 85.248 83.467 81.055 79.581 79.390 78.943 78.543 78.204 75.468 75.195 74.62 74.400 73.460 73.08 72.907 72.14 72.035 72.00 71.823 71.212 68.284 67.603 67.554 66.608 65.766 426.795 400.130 376.498 304.815 230.810 228.567 161.976 155.506 149.211 142.575 130.924 130.918 128.378 126.240 122.51 122.026 113.652 111.277 108.061 106.096 105.842 105.246 104.713 104.261 100.613 100.248 99.48 99.189 97.936 97.42 97.199 96.18 96.037 95.99 95.753 94.939 91.036 90.128 90.063 88.802 87.679 533.459 500.130 470.592 380.994 288.494 285.690 202.457 194.370 186.502 178.208 163.645 163.636 160.462 157.790 153.12 152.523 142.055 139.087 135.068 132.612 132.294 131.549 130.883 130.318 125.758 125.302 124.34 123.978 122.413 121.77 121.490 120.22 120.038 119.98 119.684 118.666 113.788 112.652 112.571 110.995 109.592 640.123 600.130 564.686 457.173 346.178 342.813 242.938 233.233 223.792 213.840 196.365 196.355 192.546 189.340 183.74 183.020 170.459 166.897 162.074 159.127 158.746 157.852 157.052 156.375 150.903 150.356 149.20 148.768 146.889 146.12 145.782 144.26 144.039 143.97 143.615 142.393 136.539 135.177 135.079 133.188 131.504 746.786 700.130 658.780 533.352 403.862 399.937 283.419 272.097 261.083 249.472 229.086 229.074 224.630 220.889 214.36 213.517 198.863 194.707 189.081 185.643 185.198 184.155 183.222 182.432 176.048 175.410 174.06 173.557 171.365 170.47 170.074 168.29 168.041 167.96 167.545 166.120 159.291 157.701 157.588 155.381 153.417 800.118 750.130 705.827 571.441 432.704 428.498 303.659 291.529 279.728 267.288 245.446 245.433 240.672 236.664 229.67 228.765 213.065 208.613 202.584 198.901 198.424 197.306 196.307 195.460 188.620 187.937 186.49 185.951 183.603 182.64 182.220 180.31 180.041 179.96 179.510 177.984 170.667 168.964 168.842 166.478 164.373 853.450 800.130 752.874 609.531 461.546 457.060 323.900 310.961 298.374 285.104 261.806 261.793 256.714 252.439 244.97 244.013 227.266 222.518 216.087 212.158 211.650 210.458 209.392 208.489 201.193 200.464 198.92 198.346 195.841 194.81 194.366 192.33 192.042 191.95 191.476 189.847 182.042 180.226 180.096 177.574 175.330 906.782 850.130 799.921 647.620 490.388 485.621 344.140 330.393 317.019 302.921 278.166 278.152 272.755 268.214 260.28 259.262 241.468 236.423 229.591 225.416 224.876 223.609 222.477 221.517 213.765 212.991 211.35 210.741 208.079 206.99 206.511 204.35 204.043 203.94 203.441 201.711 193.418 191.488 191.350 188.671 186.286 960.114 900.130 846.968 685.710 519.230 514.183 364.380 349.825 335.664 320.737 294.527 294.511 288.797 283.989 275.59 274.510 255.670 250.328 243.094 238.674 238.101 236.761 235.562 234.546 226.338 225.518 223.78 223.135 220.317 219.16 218.657 216.37 216.043 215.94 215.406 213.575 204.794 202.751 202.604 199.767 197.242 1013.446 950.130 894.015 723.799 548.071 542.745 384.621 369.257 354.309 338.553 310.887 310.871 304.839 299.764 290.90 289.758 269.872 264.233 256.597 251.931 251.327 249.912 248.647 247.574 238.910 238.045 236.22 235.530 232.555 231.34 230.803 228.39 228.044 227.93 227.372 225.438 216.170 214.013 213.858 210.864 208.198 1066.778 1000.130 941.062 761.889 576.913 571.306 404.861 388.688 372.955 356.369 327.247 327.230 320.881 315.539 306.21 305.007 284.074 278.138 270.100 265.189 264.553 263.064 261.731 260.602 251.483 250.572 248.65 247.924 244.794 243.51 242.949 240.41 240.045 239.93 239.337 237.302 227.546 225.275 225.113 221.961 219.155 7.04925 9.39798 11.7467 14.0954 16.4442 17.6185 18.7929 19.9673 21.1416 22.3160 23.4904 LarmorFrequencies(MHz)vs.BrukerFieldStrengths(Tesla) Freq.to3decimalsareexperimentalforIUPACStandards;freq.to2dec.arecalculatedfrommagn.moments NMRFrequencyTables NMRFrequenciesvs.BrukerFieldStrengths–sortedwithdecreasingLarmorfrequency 5 6 113 195 111 165 207 127 29 77 199 171 75 209 2 6 139 9 17 138 133 123 181 175 137 153 10 15 50 135 35 85 91 61 169 131 37 176 21 189 33 14 43 In Pt Cd Ho Pb I Si Se Hg Yb As Bi H Li La Be O La Cs Sb Ta Lu Ba Eu B N V Ba Cl Rb Zr Ni Tm Xe Cl Lu Ne Os S N Ca Isotope 9/2 1/2 1/2 7/2 1/2 5/2 1/2 1/2 1/2 1/2 3/2 9/2 1 1 7/2 3/2 5/2 5 7/2 7/2 7/2 7/2 3/2 5/2 3 1/2 6 3/2 3/2 5/2 5/2 3/2 1/2 3/2 3/2 7 3/2 3/2 3/2 1 7/2 Spin 4.29 33.832 12.80 100.0 22.1 100.0 4.685 7.63 16.87 14.28 100.0 100.0 0.0115 7.59 99.910 100.0 0.038 0.090 100.0 42.79 99.988 97.41 11.232 52.19 19.9 0.364 0.250 6.592 75.76 72.17 11.22 1.1399 100.0 21.2324 24.24 2.59 0.27 16.15 0.75 99.636 0.135 (%) Nat. Abund. Natural rel.13C 8.85E+01 2.07E+01 7.27E+00 1.16E+03 1.18E+01 5.60E+02 2.16E+00 3.15E+00 5.89E+00 4.63E+00 1.49E+02 8.48E+02 6.52E–03 3.79E+00 3.56E+02 8.15E+01 6.50E–02 4.97E–01 2.84E+02 1.17E+02 2.20E+02 1.79E+02 4.62E+00 4.73E+01 2.32E+01 2.23E–02 8.18E–01 1.94E+00 2.10E+01 4.50E+01 6.26E+00 2.40E–01 3.32E+00 3.51E+00 3.88E+00 6.05E+00 3.91E–02 2.32E+00 1.00E–01 5.90E+00 5.10E–02 174.954 172.002 169.751 169.11 167.392 160.086 158.963 152.597 143.310 140.017 137.003 128.575 122.825 117.748 113.023 112.433 108.469 105.572 104.946 103.691 95.932 91.36 88.918 87.80 85.963 81.107 79.775 79.489 78.396 77.252 74.382 71.500 66.18 65.962 65.256 64.85 63.165 62.133 61.418 57.820 53.849 185.887 182.751 180.359 179.68 177.852 170.090 168.897 162.133 152.265 148.767 145.564 136.610 130.500 125.106 120.086 119.459 115.248 112.169 111.504 110.170 101.927 97.07 94.474 93.29 91.335 86.176 84.761 84.456 83.295 82.080 79.031 75.968 70.32 70.084 69.334 68.90 67.112 66.016 65.256 61.433 57.214 196.820 193.499 190.967 190.25 188.313 180.093 178.831 171.668 161.221 157.517 154.126 144.644 138.175 132.464 127.149 126.485 122.026 118.766 118.062 116.650 107.922 102.78 100.031 98.78 96.707 91.244 89.746 89.423 88.194 86.907 83.679 80.436 74.45 74.206 73.412 72.95 71.059 69.899 69.094 65.046 60.579 207.753 204.247 201.575 200.82 198.773 190.097 188.764 181.204 170.176 166.266 162.687 152.679 145.851 139.822 134.212 133.510 128.804 125.363 124.620 123.129 113.917 108.49 105.587 104.26 102.079 96.312 94.731 94.390 93.093 91.735 88.327 84.904 78.59 78.328 77.490 77.01 75.006 73.781 72.932 68.659 63.944 218.686 214.996 212.182 211.38 209.233 200.101 198.698 190.740 179.132 175.016 171.248 160.714 153.526 147.180 141.275 140.536 135.582 131.960 131.178 129.609 119.912 114.20 111.144 109.75 107.451 101.381 99.716 99.357 97.992 96.562 92.975 89.372 82.72 82.450 81.568 81.06 78.953 77.664 76.770 72.273 67.309 18.7929 19.9673 21.1416 22.3160 23.4904 LarmorFrequencies(MHz)vs.BrukerFieldStrengths(Tesla) Freq.to3decimalsareexperimentalforIUPACStandards;freq.to2dec.arecalculatedfrommagn.moments Molar 7.04925 9.39798 11.7467 14.0954 16.4442 17.6185 rel.1H 3.51E–01 65.626 87.491 109.357 131.223 153.089 164.022 1.04E–02 64.518 86.015 107.512 129.009 150.505 161.254 9.66E–03 63.674 84.890 106.105 127.320 148.536 159.144 1.98E–01 63.43 84.57 105.71 126.84 147.98 158.54 9.06E–03 62.789 83.710 104.630 125.551 146.471 156.932 9.54E–02 60.048 80.056 100.063 120.071 140.078 150.082 7.86E–03 59.627 79.495 99.362 119.229 139.096 149.030 7.03E–03 57.239 76.311 95.382 114.454 133.525 143.061 5.94E–03 53.756 71.667 89.577 107.488 125.399 134.354 5.52E–03 52.521 70.020 87.519 105.019 122.518 131.268 2.54E–02 51.390 68.513 85.635 102.758 119.881 128.442 1.44E–01 48.229 64.298 80.367 96.437 112.506 120.541 9.65E–03 46.072 61.422 76.773 92.124 107.474 115.150 8.50E–03 44.167 58.883 73.600 88.316 103.032 110.390 6.06E–02 42.395 56.521 70.647 84.772 98.898 105.961 1.39E–02 42.174 56.226 70.277 84.329 98.381 105.407 2.91E–02 40.687 54.243 67.800 81.356 94.913 101.691 9.40E–02 39.600 52.794 65.989 79.183 92.377 98.974 4.84E–02 39.365 52.482 65.598 78.714 91.830 98.388 4.66E–02 38.894 51.854 64.813 77.772 90.731 97.211 3.74E–02 35.984 47.974 59.964 71.953 83.943 89.938 3.13E–02 34.27 45.69 57.11 68.53 79.94 85.65 7.00E–03 33.353 44.466 55.579 66.692 77.805 83.361 1.54E–02 32.94 43.91 54.88 65.86 76.83 82.32 1.99E–02 32.245 42.989 53.732 64.476 75.220 80.591 1.04E–03 30.423 40.560 50.697 60.834 70.971 76.039 5.57E–02 29.924 39.894 49.865 59.835 69.805 74.790 5.01E–03 29.816 39.751 49.685 59.620 69.554 74.521 4.72E–03 29.406 39.204 49.002 58.800 68.598 73.497 1.06E–02 28.977 38.632 48.287 57.942 67.597 72.425 9.49E–03 27.901 37.197 46.494 55.790 65.086 69.734 3.59E–03 26.820 35.756 44.692 53.628 62.564 67.032 5.66E–04 24.82 33.10 41.37 49.64 57.91 62.04 2.82E–03 24.742 32.986 41.230 49.474 57.718 61.840 2.72E–03 24.478 32.634 40.789 48.945 57.101 61.179 3.98E–02 24.33 32.43 40.53 48.64 56.74 60.80 2.46E–03 23.693 31.587 39.482 47.376 55.270 59.217 2.44E–03 23.306 31.072 38.837 46.602 54.368 58.251 2.27E–03 23.038 30.714 38.390 46.066 53.742 57.580 1.01E–03 21.688 28.915 36.141 43.367 50.594 54.207 6.43E–03 20.199 26.929 33.659 40.389 47.119 50.484 Receptivity NMRFrequencyTables NMRFrequenciesvs.BrukerFieldStrengths–sortedwithdecreasingLarmorfrequency 97 201 95 67 25 53 49 47 143 101 89 173 163 39 109 99 105 87 147 183 177 107 157 83 73 161 149 145 57 103 155 167 41 179 187 193 235 191 197 Mo Hg Mo Zn Mg Cr Ti Ti Nd Ru Y Yb Dy K Ag Ru Pd Sr Sm W Hf Ag Gd Kr Ge Dy Sm Nd Fe Rh Gd Er K Hf Os Ir U Ir Au Isotope 5/2 3/2 5/2 5/2 5/2 3/2 7/2 5/2 7/2 5/2 1/2 5/2 5/2 3/2 1/2 5/2 5/2 9/2 7/2 1/2 7/2 1/2 3/2 9/2 9/2 5/2 7/2 7/2 1/2 1/2 3/2 7/2 3/2 9/2 1/2 3/2 7/2 3/2 3/2 Spin 9.56 13.18 15.90 4.102 10.00 9.501 5.41 7.44 12.2 17.06 100.0 16.13 24.896 93.258 48.161 12.76 22.33 7.00 14.99 14.31 18.60 51.839 15.65 11.500 7.76 18.889 13.82 8.3 2.119 100.0 14.80 22.869 6.730 13.62 1.96 62.7 0.7204 37.3 100.0 (%) Nat. Abund. Natural rel.13C 1.96E+00 1.16E+00 3.06E+00 6.92E–01 1.58E+00 5.07E–01 1.20E+00 9.18E–01 2.43E+00 1.58E+00 7.00E–01 1.28E+00 1.91E+00 2.79E+00 2.90E–01 8.46E–01 1.49E+00 1.12E+00 1.34E+00 6.31E–02 1.53E+00 2.05E–01 3.00E–01 1.28E+00 6.44E–01 5.26E–01 6.92E–01 3.87E–01 4.25E–03 1.86E–01 1.26E–01 6.77E–01 3.34E–02 4.38E–01 1.43E–03 1.37E–01 6.53E–03 6.38E–02 1.62E–01 LarmorFrequencies(MHz)vs.BrukerFieldStrengths(Tesla) Freq.to3decimalsareexperimentalforIUPACStandards;freq.to2dec.arecalculatedfrommagn.moments Molar 7.04925 9.39798 11.7467 14.0954 16.4442 17.6185 18.7929 19.9673 21.1416 22.3160 23.4904 rel.1H 3.49E–03 19.970 26.623 33.277 39.931 46.585 49.911 53.238 56.565 59.892 63.219 66.546 1.49E–03 19.843 26.455 33.067 39.678 46.290 49.595 52.901 56.207 59.513 62.819 66.124 3.27E–03 19.559 26.076 32.593 39.110 45.627 48.885 52.144 55.402 58.661 61.919 65.178 2.87E–03 18.779 25.035 31.292 37.549 43.806 46.934 50.063 53.191 56.319 59.448 62.576 2.68E–03 18.373 24.494 30.616 36.738 42.859 45.920 48.981 52.042 55.103 58.163 61.224 9.08E–04 16.965 22.617 28.270 33.922 39.575 42.401 45.227 48.054 50.880 53.706 56.532 3.78E–03 16.924 22.563 28.203 33.842 39.481 42.300 45.120 47.939 50.759 53.578 56.398 2.10E–03 16.920 22.557 28.195 33.833 39.470 42.289 45.108 47.926 50.745 53.564 56.383 3.39E–03 16.35 21.80 27.25 32.69 38.14 40.86 43.59 46.31 49.04 51.76 54.48 1.57E–03 15.491 20.652 25.814 30.975 36.136 38.717 41.298 43.878 46.459 49.040 51.620 1.19E–04 14.707 19.607 24.507 29.408 34.308 36.758 39.208 41.658 44.108 46.558 49.008 1.35E–03 14.61 19.48 24.35 29.22 34.09 36.52 38.96 41.39 43.83 46.26 48.69 1.31E–03 14.46 19.28 24.10 28.92 33.74 36.15 38.56 40.97 43.38 45.79 48.20 5.10E–04 14.005 18.672 23.338 28.004 32.671 35.004 37.337 39.670 42.003 44.337 46.670 1.02E–04 13.967 18.620 23.274 27.927 32.581 34.908 37.234 39.561 41.888 44.215 46.541 1.13E–03 13.821 18.427 23.032 27.637 32.242 34.545 36.847 39.150 41.452 43.755 46.057 1.13E–03 13.734 18.310 22.886 27.463 32.039 34.327 36.615 38.903 41.191 43.479 45.767 2.72E–03 13.007 17.341 21.675 26.009 30.342 32.509 34.676 36.843 39.010 41.177 43.344 1.52E–03 12.51 16.68 20.84 25.01 29.18 31.26 33.35 35.43 37.52 39.60 41.68 7.50E–05 12.505 16.671 20.837 25.004 29.170 31.253 33.337 35.420 37.503 39.586 41.669 1.40E–03 12.18 16.24 20.30 24.36 28.42 30.45 32.48 34.51 36.53 38.56 40.59 6.74E–05 12.149 16.197 20.244 24.292 28.340 30.364 32.388 34.412 36.436 38.460 40.483 3.26E–04 12.08 16.11 20.13 24.16 28.19 30.20 32.21 34.22 36.24 38.25 40.26 1.90E–03 11.548 15.395 19.243 23.091 26.938 28.862 30.786 32.710 34.633 36.557 38.481 1.41E–03 10.469 13.958 17.446 20.934 24.423 26.167 27.911 29.655 31.399 33.144 34.888 4.74E–04 10.32 13.75 17.19 20.63 24.07 25.78 27.50 29.22 30.94 32.66 34.38 8.52E–04 10.31 13.75 17.18 20.62 24.06 25.77 27.49 29.21 30.93 32.64 34.36 7.93E–04 10.07 13.43 16.78 20.14 23.49 25.17 26.85 28.53 30.20 31.88 33.56 3.42E–05 9.718 12.955 16.193 19.431 22.669 24.288 25.906 27.525 29.144 30.763 32.382 3.17E–05 9.563 12.750 15.936 19.123 22.309 23.902 25.496 27.089 28.682 30.275 31.869 1.45E–04 9.21 12.28 15.35 18.42 21.49 23.03 24.56 26.10 27.63 29.17 30.70 5.04E–04 8.66 11.54 14.42 17.31 20.19 21.63 23.08 24.52 25.96 27.40 28.85 8.44E–05 7.687 10.249 12.810 15.371 17.932 19.213 20.494 21.774 23.055 24.336 25.616 5.47E–04 7.65 10.20 12.75 15.30 17.85 19.13 20.40 21.68 22.95 24.23 25.50 1.24E–05 6.850 9.132 11.415 13.697 15.979 17.120 18.262 19.403 20.544 21.685 22.826 3.73E–05 5.86 7.82 9.77 11.73 13.68 14.66 15.63 16.61 17.59 18.56 19.54 1.54E–04 5.527 7.368 9.209 11.051 12.892 13.813 14.734 15.654 16.575 17.496 18.416 2.91E–05 5.40 7.20 9.00 10.79 12.59 13.49 14.39 15.29 16.19 17.09 17.99 2.76E–05 5.31 7.08 8.84 10.61 12.38 13.26 14.15 15.03 15.92 16.80 17.69 Receptivity NMRFrequencyTables NMRFrequenciesvs.BrukerFieldStrengths–sortedwithdecreasingLarmorfrequency 7 NMRPropertiesofSelectedIsotopes Z=protonnumber,A=massnumber,Half-Lifewhereappropriateinyears(y),days(d), hours(h),minutes(m);I=spinquantumnumber;NA=naturalabundance(IUPAC2003); µz=z-componentofnuclearmagneticmomentinunitsofthenuclearmagneton(µN); Q=electricquadrupolemomentinunitsoffm2=10–30m2(1fm2=0.01barns); calc.magnetogyricratioγ=µz/h-l.Note:forµzandQtheexperimentaluncertaintybegins withthelastsignificantdigit. Z 0 1 2 3 4 5 6 7 14 N 15 N 8 9 10 11 12 13 13 14 15 17 19 21 23 25 26 27 29 31 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 33 35 37 39 39 40 41 41 43 45 47 49 50 51 53 53 55 57 59 59 60 61 63 65 67 69 71 73 75 77 8 A 1 1 2 3 3 6 7 9 10 11 13 Sym n H H(D) H(T) He Li Li Be B B C Isotope (half-life) Name Neutron Hydrogen Deuterium Tritium(12.32y) Helium Lithium Lithium Beryllium Boron Boron Carbon Spin I 1/2 1/2 1 1/2 1/2 1 3/2 3/2 3 3/2 1/2 Nat.Abund. 2003 (TICE2001) NA(%) 099.9885000 00.011500 00.000134 07.590000 092.4100000 1000.000000 19.900000 80.100000 1.07000 Rel.Nucl. Magn.Mom. (measured) µz/µN -1.913042700 -2.792847340 -0.857438228 -2.978962440 -2.127497720 -0.822047300 -3.256462500 -1.177490000 -1.800644780 -2.688649000 -0.702412000 Quadrupole Moment Q[fm2] -0.286 -0.0808 -4.01 -5.2888s -8.4590s -4.0590s Magnetogyric Ratio (calc.,freeatom) γ[107rads-1T-1] -18.3247183000 -26.7522208000 -4.106629190 -28.5349865000 -20.3789473000 -3.937127000 -10.3977040000 -3.759660000 -2.874679550 0-8.5847070000 -6.728286000 Nitrogen Nitrogen 1 1/2 99.636000 0.36400 -0.403761000 -0.283188840 -2.0440s -1.933779800 -2.712618900 O F Ne Na Mg Al Al Si P Oxygen Fluorine Neon Sodium(Natrium) Magnesium Alumin(i)um(7.17E5y) Alumin(i)um Silicon Phosphorus 5/2 1/2 3/2 3/2 5/2 5 5/2 1/2 1/2 0.03800 1000000000. 0.27000 1000000.000 10.000000 1000000000. 4.68500 1000000000. -1.893790000 -2.626868000 -0.661797000 -2.217655600 -0.855450000 -2.804000000 -3.641506900 -0.555290000 -1.131600000 -2.55800 -10.15500s -10.4000s0 -19.9400s0 -270000.s0 -14.6600s0 -3.628060000 -25.1623300000 -2.113081000 -7.080851600 -1.638840000 -2.686000000 -6.976278000 -5.319030000 -10.8394000000 S Cl Cl Ar K K K Ca Ca Sc Ti Ti V V Cr Mn Mn Fe Fe Co Co Ni Cu Cu Zn Ga Ga Ge As Se Sulfur Chlorine Chlorine Argon(269y) Potassium(Kalium) Potassium(1.248E9y) Potassium Calcium(1.02E5y) Calcium Scandium Titanium Titanium Vanadium(1.4E17y) Vanadium Chromium Manganese(3.74E6y) Manganese Iron,Ferrum Iron(44.507d) Cobalt Cobalt(1925.2d) Nickel Copper,Cuprum Copper,Cuprum Zinc Gallium Gallium Germanium Arsenic Selenium 3/2 3/2 3/2 7/2 3/2 4 3/2 7/2 7/2 7/2 5/2 7/2 6 7/2 3/2 7/2 5/2 1/2 3/2 7/2 5 3/2 3/2 3/2 5/2 3/2 3/2 9/2 3/2 1/2 0.75000 75.760000 24.240000 93.258000 0.01170 6.73000 0.13500 100000000.0 7.44000 5.41000 0.25000 99.750000 9.50100 10000000.00 2.11900 10000000.00 1.13990 69.150000 30.850000 4.10200 60.108000 39.892000 7.76000 100000000.0 7.63000 -0.643821000 -0.821874300 -0.684123600 -1.590000000 -0.391507300 -1.298100000 -0.214892740 -1.594781000 -1.317643000 -4.756487000 -0.788480000 -1.104170000 -3.345689000 -5.148705700 -0.474540000 -5.024000000 -3.468717900 -0.090623000 -0.335800000 -4.627000000 -3.799000000 -0.750020000 -2.227346000 -2.381600000 -0.875204900 -2.016590000 -2.562270000 -0.879467700 -1.439470000 -0.535074300 -6.7800s -8.1650s -6.4350s -5.8500s -7.3000s -7.1100s -6.700s0 -4.0800s -22.000s00 -30.2000s0 -24.7000s0 -210000.s0 -5.2000s -15 0000.0 -33 00000 -42s0000.0 -440000.s0 -16.20000.0 -22.0000s0 -20.40000s -15.0000s0 -17.1000s0 -10.7000s0 -19.60000s -31.4000s0 -2.055685000 -2.624199100 -2.184368800 -2.170000000 -1.250061200 -1.554286000 0-0.6861406200 -2.182306000 -1.803069000 -6.508800000 -1.510540000 -1.510950000 -2.670650000 -7.045513900 -1.515180000 0-6.8750000000 -6.645254530 0-0.8680627000 -1.072200000 -6.332000000 -3.639000000 -2.394770000 -7.111791000 -7.604300000 -1.676688500 -6.438860000 -8.181170000 -0.936030600 -4.596150000 -5.125388000 NMRPropertiesofSelectedIsotopes Theor.NMRfreq.νocalc.fromγ andscaledto1H=100.0MHz;MolarReceptivityRM(H) relativetoequalnumberofprotonsisproportionaltoγ3I(I+1);Receptivityatnat. abundanceRNA(C)relativeto13C;recommendedReferencesample(IUPAC2001); experimentalreson.freq.ofref.sampleontheunifiedΞ scale (atB0whereTMS(1H)=100.0MHz). NumberscontainingEareinexponentialformat. A 1 1 2 3 3 6 7 9 10 11 13 14 15 17 19 21 23 25 26 27 29 31 33 35 37 39 39 40 41 41 43 45 47 49 50 51 53 53 55 57 59 59 60 61 63 65 67 69 71 73 75 77 Sym n H D T He Li Li Be B B C N N O F Ne Na Mg Al Al Si P S Cl Cl Ar K K K Ca Ca Sc Ti Ti V V Cr Mn Mn Fe Fe Co Co Ni Cu Cu Zn Ga Ga Ge As Se Theoretical NMRFreq. (freeatom) νo[MHz] 068.4979 100.0000 015.3506 106.6640 076.1767 014.7170 038.8667 014.0536 010.7456 032.0897 025.1504 007.2285 010.1398 013.5617 094.0570 007.8987 026.4683 006.1260 010.0399 026.0774 019.8826 040.5178 007.6842 009.8093 008.1652 008.1228 004.6727 005.8099 002.5648 008.1575 006.7399 024.3299 005.6464 005.6479 009.9829 026.3362 005.6638 025.6983 024.8400 003.2448 004.0079 023.6676 013.6026 008.9517 026.5839 028.4250 006.2675 024.0685 030.5813 003.4989 017.1804 019.1587 Molar Receptivity Receptivity atNat.Abund. (rel.13C) (rel.1H) RM(H) RNA(C) 3.21E–01 1.00E+00 5.87E+03 9.65E–03 6.52E–03 1.21E+00 4.42E–01 3.48E–03 8.50E–03 3.79E+00 2.94E–01 1.59E+03 1.39E–02 8.15E+01 1.99E–02 2.32E+01 1.65E–01 7.77E+02 1.59E–02 1.00E+00 1.01E–03 5.90E+00 1.04E–03 2.23E–02 2.91E–02 6.50E–02 8.32E–01 4.89E+03 2.46E–03 3.91E–02 9.27E–02 5.45E+02 2.68E–03 1.58E+00 4.05E–02 2.07E–01 1.22E+03 7.86E–03 2.16E+00 6.65E–02 3.91E+02 2.27E–03 1.00E–01 4.72E–03 2.10E+01 2.72E–03 3.88E+00 1.13E–02 5.10E–04 2.79E+00 5.23E–03 3.59E–03 8.44E–05 3.34E–02 1.14E–02 6.43E–03 5.10E–02 3.02E–01 1.78E+03 2.10E–03 9.18E–01 3.78E–03 1.20E+00 5.57E–02 8.18E–01 3.84E–01 2.25E+03 9.08E–04 5.07E–01 3.56E–01 1.79E–01 1.05E+03 3.42E–05 4.25E–03 3.22E–04 2.78E–01 1.64E+03 1.01E–01 3.59E–03 2.40E–01 9.39E–02 3.82E+02 1.15E–01 2.08E+02 2.87E–03 6.92E–01 6.97E–02 2.46E+02 1.43E–01 3.35E+02 1.41E–03 6.44E–01 2.54E–02 1.49E+02 7.03E–03 3.15E+00 ReferenceSample Reference 1%Me4SiinCDCl3 (CD3)4Sineat TMS-T1 Hegas 9.7mLiClinD2O 9.7mLiClinD2O 0.43mBeSO4inD2O 15%BF3.Et2OinCDCl3 15%BF3.Et2OinCDCl3 1%Me4SiinCDCl3 DSSinD2O MeNO2+10%CDCl3 MeNO2+10%CDCl3 liquidNH3 D2O CCl3F Neongas,1.1MPa 0.1MNaClinD2O 11MMgCl2inD2O 1.1mAl(NO3)3inD2O 1%Me4SiinCDCl3 H3PO4external (MeO)3POinternal (NH4)2SO4inD2O(sat.) 0.1MNaClinD2O 0.1MNaClinD2O 0.1MKClinD2O 0.1MKClinD2O 0.1MKClinD2O 0.1MCaCl2inD2O 0.06MSc(NO3)3inD2O TiCl4neat+10%C6D12 TiCl4neat+10%C6D12 VOCl3+5%C6D6 VOCl3+5%C6D6 K2CrO4inD2O(sat.) 0.82mKMnO4inD2O Fe(CO)5+20%C6D6 0.56mK3[Co(CN)6]inD2O Ni(CO)4+5%C6D6 [Cu(CH3CN)4[ClO4]inCH3CN(sat.)+5%C6D6 [Cu(CH3CN)4[ClO4]inCH3CN(sat.)+5%C6D6 Zn(NO3)3inD2O(sat.) 1.1mGa(NO3)3inD2O 1.1mGa(NO3)3inD2O Me4Ge+5%C6D6 0.5MNaAsF6inCD3CN Me2Se+5%C6D6 Measured. NMRFreq. (rel.1Href.) Ξ [MHz] 100.000000 15.350609 106.663974 076.178976 014.716086 038.863797 014.051813 010.743658 032.083974 025.145020 025.144953 007.226317 010.136767 010.132767 013.556457 094.094011 007.894296 026.451900 006.121635 026.056859 019.867187 040.480742 040.480864 007.676000 009.797909 008.155725 004.666373 005.802018 002.561305 006.730029 024.291747 005.637534 005.639037 009.970309 026.302948 005.652496 024.789218 003.237778 023.727074 008.936051 026.515473 028.403693 006.256803 024.001354 030.496704 003.488315 017.122614 019.071513 9 NMRPropertiesofSelectedIsotopes Z A 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 79 79 81 83 85 87 87 89 91 93 95 97 99 99 99 101 103 105 107 109 111 113 113 115 115 117 119 121 123 125 123 125 127 129 129 131 133 135 137 137 138 139 139 141 141 143 145 145 147 149 151 153 155 157 159 161 163 163 165 166 167 169 169 171 171 173 175 10 Sym Name Se Br Br Kr Rb Rb Sr Y Zr Nb Mo Mo Mo Tc Ru Ru Rh Pd Ag Ag Cd Cd In In Sn Sn Sn Sb Sb Sb Te Te I I Xe Xe Cs Ba Ba La La La Ce Ce Pr Nd Nd Pm Sm Sm Eu Eu Gd Gd Tb Dy Dy Ho Ho Ho Er Er Tm Tm Yb Yb Lu Selenium(2.95E5y) Bromine Bromine Krypton Rubidium Rubidium(4.81E10y) Strontium Yttrium Zirconium Niobium Molybdenum Molybdenum Molybdenum(65.924h) Technetium(2.1E5y) Ruthenium Ruthenium Rhodium Palladium Silver,Argentum Silver Cadmium Cadmium(7.7E15y) Indium Indium(4.41E14y) Tin Tin Tin(Stannum) Antimony(Stibium) Antimony Antimony(2.7586y) Tellurium(9.2E16y) Tellurium Iodine Iodine(1.57E7y) Xenon Xenon C(a)esium Barium Barium Lanthanum(6E4y) Lanthanum(1.05E11y) Lanthanum Cerium(137.64d) Cerium(32.508d) Praeseodymium Neodymium Neodymium Promethium(17.7y) Samarium(1.06E11y) Samarium Europium Europium Gadolinium Gadolinium Terbium Dysprosium Dysprosium Holmium(4570y) Holmium Holmium(1200y) Erbium Erbium(9.40d) Thulium Thulium(1.92y) Ytterbium Ytterbium Lutetium I NA(%) µz/µN 7/2 -1.018000000 3/2 50.690000- 2.106400000 3/2 49.310000- 2.270562000 9/2 011.500 -0.9706690 5/2 72.17 -1.3533515 3/2 27.83 -2.7518180 9/2 07.00 -1.0936030 1/2 100.000 -0.1374154 5/2 11.22 -1.3036200 9/2 100000. -6.1705000 5/2 15.90 -0.9142000 5/2 09.56 -0.9335000 1/2 -0.3750000 9/2 -5.6847000 5/2 12.76 -0.6410000 5/2 17.06 -0.7160000 1/2 100000. -0.0884000 5/2 22.33 -0.6420000 1/2 051.839 -0.1136797 1/2 048.161 -0.1306900 1/2 12.80 -0.5948861 1/2 12.22 -0.6223009 9/2 04.29 -5.5289000 9/2 95.71 -5.5408000 1/2 00.34 -0.9188300 1/2 07.68 -1.0010400 1/2 08.59 -1.0472800 5/2 57.21 -3.3634000 7/2 42.79 -2.5498000 7/2 -2.6300000 1/2 00.89 -0.7369478 1/2 07.07 -0.8885051 5/2 100 -2.8132700 7/2 -2.6210000 1/2 0026.4006 -0.7779760 3/2 0021.2324 -0.6918620 7/2 100000. -2.5820250 3/2 006.592 -0.8386270 3/2 011.232 -0.9373400 7/2 -2.6950000 5 000.090 -3.7136460 7/2 099.910 -2.7830455 3/2 -1.0600000 7/2 -1.0900000 5/2 100000. -4.2754000 7/2 12.20 -1.0650000 7/2 8.3 -0.6560000 5/2 -3.8000000 7/2 14.99 -0.8148000 7/2 13.82 -0.6717000 5/2 47.81 -3.4717000 5/2 52.19 -1.5324000 3/2 14.80 -0.2572000 3/2 15.65 -0.3373000 3/2 100000. -2.0140000 5/2 018.889 -0.4800000 5/2 024.896 -0.6730000 7/2 -4.2300000 7/2 100000. -4.1320000 7 -3.6000000 7/2 022.869 -0.5639000 1/2 -0.4850000 1/2 100000. -0.2310000 1/2 -0.2280000 1/2 14.28 -0.4936700 5/2 16.13 -0.6798900 7/2 97.41 -2.2320000 Q[fm2] γ[107rads-1T-1] -800000.s0 -30.5000s0 -25.4000s0 -25.9s000. -27.6000.s -13.3500.s -33.5000.s -17.6000.s -32.s000.0 -2.200.s -25.5000.s -12.9000.s -7.900.s -45.7000.s -66.0000.s -79.9s000. -81 000. -36 0000. -49 0000. -710.000.s -48s.0000. -11.4s000. -0.343.s -16.0 .00 -24.5 000. -26 0.000. -45 00. -20 000. -5.89s0. -63 00.00. -33 0000. -210.000.s -25.9000.s -7.500.s -90.3 000. -241s0.0000. -127 00000. -135 0.000. -143.2 -2510.0000.s -265s.00000. -360 00000. -358 00. -340s.00000. -357 00000. -280 0000. -349 0000. -1.393000 -6.725619 -7.249779 -1.033097 --2.5927059 -8.786403 -1.163938 -1.316279 -2.497430 -6.567400 -1.751400 -1.788400 -3.590000 -6.050300 -1.228000 -1.372000 -0.846770 -1.230000 -1.088918 -1.251900 -5.698315 -5.960917 -5.884500 -5.897200 -8.801300 -9.588800 -10.0317000 -6.443500 -3.489200 -3.600000 -7.059101 -8.510843 -5.389570 -3.586600 -7.452100 -2.209077 -3.533256 -2.677690 -2.992870 -3.688000 -3.557240 -3.808333 -3.380000 -1.490000 -8.190700 -1.457400 -0.898000 -7.300000 -1.115000 -0.919200 -6.651000 -2.935700 -0.821200 -1.077000 -6.431000 -0.920000 -1.289000 -5.790000 -5.654000 -2.460000 -0.771600 -4.646000 -2.210000 -2.180000 -4.728800 -1.302510 -3.054700 NMRPropertiesofSelectedIsotopes A Sym 79 79 81 83 85 87 87 89 91 93 95 97 99 99 99 101 103 105 107 109 111 113 113 115 115 117 119 121 123 125 123 125 127 129 129 131 133 135 137 137 138 139 139 141 141 143 145 145 147 149 151 153 155 157 159 161 163 163 165 166 167 169 169 171 171 173 175 Se Br Br Kr Rb Rb Sr Y Zr Nb Mo Mo Mo Tc Ru Ru Rh Pd Ag Ag Cd Cd In In Sn Sn Sn Sb Sb Sb Te Te I I Xe Xe Cs Ba Ba La La La Ce Ce Pr Nd Nd Pm Sm Sm Eu Eu Gd Gd Tb Dy Dy Ho Ho Ho Er Er Tm Tm Yb Yb Lu νo[MHz] 05.2072 25.1404 27.0997 03.8617 09.6916 32.8436 04.3508 04.9203 09.3354 24.5488 06.5467 06.6849 13.4272 22.6161 04.5903 05.1274 03.1652 04.5975 04.0704 04.6795 21.3003 22.2820 21.9963 22.0436 32.8994 35.8430 37.4986 24.0858 13.0425 13.4527 26.3870 31.8136 20.1462 13.4067 27.8560 08.2575 13.2073 10.0092 11.1874 13.7852 13.2970 14.2356 12.6514 05.5755 30.6168 05.4476 03.3555 27.2124 04.1678 03.4358 24.8614 10.9737 03.0697 04.0258 24.0376 03.4374 04.8195 21.6369 21.1356 09.2072 02.8842 17.3658 08.2711 08.1637 17.6762 04.8688 11.4185 RM(H) RNA(C) Reference 2.97E–03 7.94E–02 9.95E–02 1.90E–03 1.06E–02 1.77E–01 2.72E–03 1.19E–04 9.49E–03 4.88E–01 3.27E–03 3.49E–03 2.42E–03 3.82E–01 1.13E–03 1.57E–03 3.17E–05 1.13E–03 6.74E–05 1.02E–04 9.66E–03 1.11E–02 3.51E–01 3.53E–01 3.56E–02 4.60E–02 5.27E–02 1.63E–01 4.66E–02 5.11E–02 1.84E–02 3.22E–02 9.54E–02 5.06E–02 2.16E–02 2.82E–03 4.84E–02 5.01E–03 7.00E–03 5.50E–02 9.40E–02 6.06E–02 1.01E–02 3.64E–03 3.35E–01 3.39E–03 7.93E–04 2.35E–01 1.52E–03 8.52E–04 1.79E–01 1.54E–02 1.45E–04 3.26E–04 6.94E–02 4.74E–04 1.31E–03 2.13E–01 1.98E–01 5.83E–02 5.04E–04 5.24E–03 5.66E–04 5.44E–04 5.52E–03 1.35E–03 3.13E–02 2.37E+02 2.88E+02 1.28E+00 4.50E+01 2.90E+02 1.12E+00 7.00E–01 6.26E+00 2.87E+03 3.06E+00 1.96E+00 8.46E–01 1.58E+00 1.86E–01 1.49E+00 2.05E–01 2.90E–01 7.27E+00 7.94E+00 8.85E+01 1.99E+03 7.11E–01 2.08E+01 2.66E+01 5.48E+02 1.17E+02 9.61E–01 1.34E+01 5.60E+02 3.35E+01 3.51E+00 2.84E+02 1.94E+00 4.62E+00 4.97E–01 3.56E+02 1.97E+03 2.43E+00 3.87E–01 1.34E+00 6.92E–01 5.04E+02 4.73E+01 1.26E–01 3.00E–01 4.08E+02 5.26E–01 1.91E+00 1.16E+03 6.77E–01 3.32E+00 4.63E+00 1.28E+00 1.79E+02 0.01MNaBrinD2O 0.01MNaBrinD2O Krgas 0.01MRbClinD2O 0.01MRbClinD2O 0.5MSrCl2inD2O Y(NO3)3inH2O/D2O Zr(C5H5)2Cl2inCH2Cl2(sat.)+5%C6D6 K[NbCl6]inCH3CN/CD3CN(sat.) 2MNa2MoO4inD2O 2MNa2MoO4inD2O NH4TcO4inH2O/D2O 0.3MK4[Ru(CN)6]inD2O 0.3MK4[Ru(CN)6]inD2O Rh(acac)3inCDCl3(sat.) K2PdCl6inD2O(sat.) AgNO3inD2O(sat.) AgNO3inD2O(sat.) Me2Cdneatliq. Me2Cdneatliq. 0.1MIn(NO3)3inD2O+0.5MDNO3 0.1MIn(NO3)3inD2O+0.5MDNO3 Me4Sn+5%C6D6 Me4Sn+5%C6D6 Me4Sn+5%C6D6 KSbCl6inCH3CN/CD3CN(sat.) KSbCl6inCH3CN/CD3CN(sat.) Me2Te+5%C6D6 Me2Te+5%C6D6 0.01MKIinD2O XeOF4neatliq. XeOF4neatliq. 0.1MCsNO3inD2O 0.5MBaCl2inD2O 0.5MBaCl2inD2O LaCl3inD2O/H2O 0.01MLaCl3inD2O (+6keVexcitedstate) 0.171MYb(η-C5Me5)2(THF)2inTHF Ξ [MHz] 25.053980 27.006518 03.847600 09.654943 32.720454 04.333822 04.900198 09.296298 24.476170 06.516926 06.653695 22.508326 04.605151 05.161369 03.186447 04.576100 04.047819 04.653533 21.215480 22.193175 21.865755 21.912629 32.718749 35.632259 37.290632 23.930577 12.959217 26.169742 31.549769 20.007486 27.810186 08.243921 13.116142 09.934457 11.112928 13.194300 14.125641 17.499306 11 NMRPropertiesofSelectedIsotopes Z A 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 176 177 179 179 180 181 183 185 187 187 189 191 193 195 197 199 201 203 205 205 207 209 209 211 212 225 227 229 231 233 235 238 237 239 241 241 243 243 245 247 247 249 251 252 253 253 257 Sym Name Lu Hf Hf Ta Ta Ta W Re Re Os Os Ir Ir Pt Au Hg Hg Tl Tl Pb Pb Bi Po Rn Fr Ra Ac Th Pa U U U Np Pu Pu Am Am Cm Cm Cm Bk Bk Cf Es Es Fm Fm Lutetium(3.78E10y) Hafnium Hafnium Tantalum(1.82y) Tantalum(1.2E15y) Tantalum Tungsten(Wolfram) Rhenium Rhenium(4.35E10y) Osmium Osmium Iridium Iridium Platinum Gold,Aurum Mercury,Hydrargyrum Mercury Thallium Thallium Lead(1.73E7y) Lead(Plumbum) Bismuth Polonium(102y) Radon(14.6h) Francium(19.3m) Radium(14.9d) Actinium(21.77y) Thorium(7.34E3y) Protactinium(3.25E4y) Uranium(1.592E5y) Uranium(7.04E8y) Uranium(4.468E9y) Neptunium(2.14E6y) Plutonium(2.410E4y) Plutonium(14.4y) Americium(432.7y) Americium(7.37E3y) Curium(29.1y) Curium(8.48E3y) Curium(1.56E7y) Berkelium(1.4E2y) Berkelium(320d) Californium(9.0E2y) Einsteinium(472d) Einsteinium(20.47d) Fermium(3.0d) Fermium(100.5d) I NA(%) µz/µN Q[fm2] γ[107rads-1T-1] 7 7/2 9/2 7/2 9 7/2 1/2 5/2 5/2 1/2 3/2 3/2 3/2 1/2 3/2 1/2 3/2 1/2 1/2 5/2 1/2 9/2 1/2 1/2 5 1/2 3/2 5/2 3/2 5/2 7/2 0 5/2 1/2 5/2 5/2 5/2 5/2 7/2 9/2 (3/2) 7/2 1/2 (5) 7/2 (1/2) (9/2) 02.59 18.60 13.62 000.012 099.988 14.31 37.40 62.60 01.96 16.15 37.30 62.70 033.832 100000. 16.87 13.18 29.52 70.48 22.10 100000. 100000. 0000.7204 099.274 -3.16900000 -0.79350000 -0.64100000 -2.28900000 -4.82500000 -2.37050000 -0.11778476 -3.18710000 -3.21970000 -0.06465189 -0.65993300 -0.15070000 -0.16370000 -0.60952000 -0.14815800 -0.50588550 -0.56022600 -1.62225790 -1.63821460 -0.71170000 -0.58219000 -4.11030000 -0.68000000 -0.60100000 -4.62000000 -0.73400000 -1.10000000 -0.46000000 -2.01000000 -0.59000000 -0.38000000 -3.14000000 -0.20300000 -0.68000000 -1.58000000 -1.50000000 -0.41000000 -0.5000000v -0.37000000 no data -2.0000000v no data no data -4.10000000 no data no data -4970.00 -3370.00. -3790.00 3370.00 4950.00 317 0. 218 0. 207 0. 85.60 81.60 75.10 54.70 38.60 23 -51.6 -10 0 170000 430000 -172000. 366.3 493.6 1390000.. 386.6 560000 314000 286000 0-2.168000 0-1.085800 0-0.682000 0-3.132000 0-2.568000 0-3.243800 00-1.1282407 0-6.105700 0-6.168200 0-00.6192897 0-2.107130 0-0.481200 0-0.522700 0-5.838500 0-0.473060 0-4.845793 0-1.788770 -15.539339 -15.692186 0-1.363500 0-5.576700 0-4.374700 0-6.510000 0-5.760000 0-4.430000 0-7.030000 0-3.500000 0-0.880000 0-6.420000 0-1.130000 0-0.520000 0-6.020000 -01.940000 0-1.300000 0-3.030000 0-2.870000 0-0.790000 0-0.680000 0-0.390000 670 0. -05.610000 0-2.700000 ThisTable(updatedOct.2009)wasassembledandcalculatedbyW.E.Hullusinginformation fromthefollowingsources: DeLaeteretal.Pure Appl Chem75(2003)683-800.(isotopeabundances) HarrisRK,etal.Pure Appl Chem73(2001)1795-1818and80(2008)59-84.(shiftreferences) MillsI,etal.Quantities,Units and Symbols in Physical Chemistry(IUPACrecommendations 1993,corrections1995).BlackwellScientific(1993,1995). PyykköP.Spectroscopicnuclearquadrupolemoments.Mol.Phys.99(2001)1617-1629. 12 NMRPropertiesofSelectedIsotopes A Sym νo[MHz] Ξ [MHz] RM(H) RNA(C) Reference 08.1049 04.0588 02.5502 11.7085 09.5979 12.1254 04.2174 22.8233 23.0568 02.3149 07.8765 01.7986 01.9538 21.8243 01.7683 18.1136 06.6864 58.0862 58.6575 05.0966 20.8458 16.3525 24.3479 21.5193 16.5423 26.2814 13.1288 03.2941 23.9899 04.2251 01.9437 22.4860 07.2686 04.8696 11.3146 10.7417 02.9361 02.5576 01.4720 3.98E–02 1.40E–03 5.47E–04 3.37E–02 1.06E–01 3.74E–02 7.50E–05 1.39E–01 1.43E–01 1.24E–05 2.44E–03 2.91E–05 3.73E–05 1.04E–02 2.76E–05 5.94E–03 1.49E–03 1.96E–01 2.02E–01 1.54E–03 9.06E–03 1.44E–01 1.44E–02 9.97E–03 1.81E–01 1.82E–02 1.13E–02 4.17E–04 6.90E–02 8.80E–04 1.54E–04 1.33E–01 3.84E–04 1.35E–03 1.69E–02 1.45E–02 2.95E–04 3.51E–04 1.05E–04 6.05E+00 1.53E+00 4.38E–01 7.48E–02 2.20E+02 6.31E–02 3.05E+02 5.26E+02 1.43E–03 2.32E+00 6.38E–02 1.37E–01 2.07E+01 1.62E–01 5.89E+00 1.16E+00 3.40E+02 8.36E+02 1.18E+01 8.48E+02 4.06E+02 6.53E–03 (+77keVexcitedstate) KTaCl6inCH3CN(sat.) 1MNa2WO4inD2O 0.1MKReO4inD2O 0.1MKReO4inD2O 0.98MOsO4inCCl4 0.98MOsO4inCCl4 1.2MNa2PtCl6inD2O Me2Hgneatliq.(toxic!) Me2Hgneatliq.(toxic!) Tl(NO3)3 Tl(NO3)3 Me4Pb+5%C6D6 Bi(NO3)2sat.inconc.HNO3+50%D2O UF6+10%C6D6 11.989600 04.166387 22.524600 22.751600 02.282331 07.765400 21.496784 17.910822 06.611583 57.123200 57.683838 20.920599 16.069288 01.841400 249 Bk 10.2302 2.25E–02 253 Es 20.9719 1.94E–01 176 177 179 179 180 181 183 185 187 187 189 191 193 195 197 199 201 203 205 205 207 209 209 211 212 225 227 229 231 233 235 238 237 239 241 241 243 243 245 247 Lu Hf Hf Ta Ta Ta W Re Re Os Os Ir Ir Pt Au Hg Hg Tl Tl Pb Pb Bi Po Rn Fr Ra Ac Th Pa U U U Np Pu Pu Am Am Cm Cm Cm StoneNJ.Table of Nuclear Magnetic Dipole and Electric Quadrupole Moments (2001) [http://www.nndc.bnl.gov/nndc/stone_moments/nuclear-moments.pdf]. LBNLIsotopesProjectNuclearDataDisseminationHomePage. Table of Nuclear Moments [http://ie.lbl.gov/toipdf/mometbl.pdf]. NUDAT2half-lifedata:http://www.nndc.bnl.gov/ 13 NMRTables Isotopessortedaccordingtospinandnucleonnumbers 1 3 3 13 15 19 29 31 57 77 89 103 107 109 111 113 115 117 119 123 125 129 169 171 183 187 195 199 203 205 207 209 211 225 239 251 2 6 14 7 9 11 21 23 33 35 37 H H He C N F Si P Fe Se Y Rh Ag Ag Cd Cd Sn Sn Sn Te Te Xe Tm Yb W Os Pt Hg Tl Tl Pb Po Rn Ra Pu Cf H Li N Li Be B Ne Na S Cl Cl Isotope Hydrogen Tritium* Helium Carbon Nitrogen Fluorine Silicon Phosphorus Iron Selenium Yttrium Rhodium Silver Silver Cadmium Cadmium Tin Tin Tin Tellurium Tellurium Xenon Thulium Ytterbium Tungsten Osmium Platinum Mercury Thallium Thallium Lead Polonium* Radon* Radium* Plutonium* Californium* Deuterium Lithium Nitrogen Lithium Beryllium Boron Neon Sodium Sulfur Chlorine Chlorine Spin 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1/2 1 1 1 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 39 41 53 61 63 65 69 71 75 79 81 87 131 135 137 139 155 157 159 189 191 193 197 201 227 231 17 25 27 47 55 67 85 91 95 97 99 101 105 121 127 141 145 151 153 161 163 K K Cr Ni Cu Cu Ga Ga As Br Br Rb Xe Ba Ba Ce Gd Gd Tb Os Ir Ir Au Hg Ac Pa O Mg Al Ti Mn Zn Rb Zr Mo Mo Ru Ru Pd Sb I Pr Pm Eu Eu Dy Dy *UnstableisotopewithlifetimesuitableforNMR. 14 Isotope Potassium Potassium Chromium Nickel Copper Copper Gallium Gallium Arsenic Bromine Bromine Rubidium Xenon Barium Barium Cerium* Gadolinium Gadolinium Terbium Osmium Iridium Iridium Gold Mercury Actinium* Protactinium* Oxygen Magnesium Alumin(i)um Titanium Manganese Zinc Rubidium Zirconium Molybdenum Molybdenum Ruthenium Ruthenium Palladium Antimony Iodine Praeseodymium Promethium* Europium Europium Dysprosium Dysprosium Spin 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 3/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 5/2 173 185 187 229 237 241 243 10 39 43 45 49 51 59 123 133 139 143 145 147 149 165 167 175 177 181 235 245 249 253 73 83 87 93 99 113 115 179 209 138 212 50 176 Yb Re Re Th Np Am Am B Ar Ca Sc Ti V Co Sb Cs La Nd Nd Sm Sm Ho Er Lu Hf Ta U Cm Bk Es Ge Kr Sr Nb Tc In In Hf Bi La Fr V Lu Isotope Ytterbium Rhenium Rhenium Thorium* Neptunium* Americium* Americium* Boron Argon* Calcium Scandium Titanium Vanadium Cobalt Antimony C(a)esium Lanthanum Neodymium Neodymium Samarium Samarium Holmium Erbium Lutetium Hafnium Tantalum Uranium* Curium* Berkelium* Einsteinium* Germanium Krypton Strontium Niobium Technetium* Indium Indium Hafnium Bismuth Lanthanum Francium* Vanadium Lutetium Spin 5/2 5/2 5/2 5/2 5/2 5/2 5/2 3 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 7/2 9/2 9/2 9/2 9/2 9/2 9/2 9/2 9/2 9/2 5 5 6 7 NMRTables PropertiesofSelectedDeuteratedSolventsforNMR MP BP RI Dielec. Solvent Formula MWave Density [°C] [°C] [nD20] AceticAcid-d4 C2D4O2 64.08 1.119 15.9 115.5 1.368 6.1 11.65 2.04(5) 2.2 178.99 20(7) 20 Acetone-d6 C3D6O 64.12 0.872 –93.8 55.5 1.3554 20.7 2.05(5) 2.2 29.92(7) 206.68(13) 19.4 0.9 2.84/ 2.81 Acetonitrile-d3 C2D3N 44.07 0.844 –46 80.7 1.3406 37.5 1.94(5) 2.5 1.39(7) 118.69 21 2.12 [d420] [] Hshift J(HD) (Mult.) 1 [ppm] [Hz] CShift J(CD) H2O/ (Mult.) HDO Shift [ppm] [Hz] [ppm] 13 11.5 Benzene-d6 C6D6 84.15 0.950 6.8 79.1 1.4986 2.3 7.16 128.39(3) 24.3 0.4 Chloroform-d1 CDCl3 120.38 1.500 –64.1 60.9 1.4445 4.8 7.24 77.23(3) 32 1.55 2 1.38 26.43(5) 19 0.80 78.5 4.81 43.6(5) 23.5 Cyclohexane-d12 C6D12O 96.24 0.890 7 78 Deuteriumoxide D2O 20.03 1.107 3.8 101.4 1,2-Dichloroethane-d4 C2D4Cl2 102.99 1.307 –35 83 1.443 3.72(5) Dichloromethane-d2 CD2Cl2 86.95 1.362 –97 39.5 1.362 5.32(3) Diethylether-d10 C4D10O 84.19 0.78 –116.3 34.6 3.34(m) 1.07(m) Diethyleneglycol dimethylether-d14 (diglyme-d14) C6D14O3 148.26 0.95 –68 162 3.49(br) 3.40(br) 3.22(5) 1,2-Dimethoxyethane-d10 C4D10O2 (glyme-d10) N,N-Dimethylformamide-d7 1.328 1.1 54(5) 27.2 65.3(5) 14.5(7) 21 19 1.5 70.7(5) 70(5) 57.7(7) 21 21 21 3.40(m) 3.22(5) 1.6 71.7(5) 57.8(7) 21 21 1.52 100.18 0.86 –58 83 C3D7NO 80.14 1.04 –60 153 1.428 36.7 8.03 2.92(5) 2.75(5) 1.9 1.9 163.15(3) 34.89(7) 29.76(7) 29.4 21.0 21.1 3.45 1.9 Dimethylsulfoxide-d6 C2D6OS 84.17 1.190 20.2 190 1.4758 46.7 2.50(5) 39.51(7) 21.0 3.3 1,4-Dioxane-d6 C4D8O2 96.16 1.129 12 99 1.4198 2.2 3.53(m) 66.66(5) 21.9 2.4 Ethanol-d6 C2D6O 52.11 0.888 –114.5 78 1.358 24.5 5.29 3.56 1.11(m) 56.96(5) 17.31(7) 22 19 Methanol-d4 CD4O 36.07 0.89 –99 65 1.3256 32.7 4.87 3.31(5) 49.15(7) 21.4 Methylcyclohexane-d14 C7D14 112.27 0.77 –126 101 1.4189 Nitrobenzene-d5 C6D5NO2 128.14 1.253 6 211 1.5498 148.6 134.8(3) 129.5(3) 123.5(3) 24.5 25 26 1.7 8.11(br) 7.67(br) 7.50(br) Nitromethane-d3 CD3NO2 64.06 1.19 –26 100 1.3795 4.33(5) 62.8(7) 22 2-Propanol-d8 C3D8O 68.15 0.786 –89.5 82.4 1.3728 5.12 3.89(br) 1.10(br) 62.9(3) 24.2(7) 21.5 19 Pyridine-d5 C5D5N 84.13 1.02 –41 114 1.5079 8.74 7.58 7.22 150.35(3) 135.91(3) 123.87(3) 27.5 24.5 25 5.91(5) 74.2(5) 3.58 1.73 67.57(5) 25.37(5) 22.2 20.2 7.09(m) 7.00 6.98(m) 2.09(5) 137.86 129.24(3) 128.33(3) 125.49(3) 20.4(7) 23 24 24 19 12.4 Tetrachloroethane-d2 C2D2Cl4 169.86 1.7 –43 146 1.493 Tetrahydrofuran-d8 C4D8O 80.16 0.99 –108 64 1.4035 7.6 Toluene-d8 C7D8 100.19 0.94 –85 109 1.4932 2.4 2,2,2-Trifluoroacetic Acid-d1 C2DF3O2 2,2,2-Trifluoroethanol-d3 C2D3F3 115.03 1.50 –15 71 1.30 11.50 87.06 1.42 –44 77 1.30 5.02 3.88(4x3) 2.3 126.3(4) 61.5(4x5) 4.86 2.42 2.2 4.97 1.5 164.2(4) 116.6(4) 2(9) 5.2 2.42 0.45 11.5 22 5 ThisTablesummarizesthephysicalpropertiesofdeuteratedsolventsandthechem.shifts(rel.toTMS)and deuteriumcouplingsforthesolventsignalsandtheapproximateshiftsforresidualwater(lastcolumn). 15 NMRTables 1 HChemicalShiftsinOrganicCompounds CChemicalShiftsinOrganicCompounds* 13 *Relativetointernaltetramethylsilane. 16 NMRTables NChemicalShiftsinOrganicCompounds* 15 Ar-NO S-NO *Relativetoexternalliquidammoniaat25°C.Datatakenfrom:G.C.LevyandR.L.Lichter:"Nitrogen-15NuclearMagneticResonance Spectroscopy",J.Wiley,1979. 11 BChemicalShifts* *RelativetoexternalstandardBF3OEt2 17 NMRTables OChemicalShifts* 17 *RelativetoexternalstandardH2O SiChemicalShifts* 29 Ar-NO *RelativetoSi(CH3)4. 18 S-NO NMRTables AlChemicalShifts* 27 alkyls,hydrides,andtheiradducts halidesandAIX–4 O halideadductswith O-orP-donorligands P alkoxidesandtheiradducts tetrahedralAIO4co-ordination octahedralAIO6inhydrates, hydroxides,aluminates,zeolites 200 150 100 50 0 ppm *RelativetoAl(H2O) . 3+ 6 MRITables AbbreviationsandAcronymsUsedinMagneticResonanceImaging Method SINGLEPULSE NSPECT CSI PRESS STEAM ISIS DtiEpi DtiStandard EPI FAIR_EPI FC2D_ANGIO FL2D_ANGIO FISP FLASH GEFC MDEFT MGE MSME RARE RAREVTR RAREst FLOW_MAP UTE FieldMap SPIRAL IntraGate-FLASH Description Basicpulse-and-acquirespectroscopy Non-localizedspectroscopywithNOEanddecouplingoptions ChemicalshiftimagingwithoptionalPRESSlocalization LocalizedMRSwithdoublespinecho LocalizedMRSwithstimulatedecho(forshortTE) LocalizedMRSwithinversion-basedvoxeldefinition DiffusiontensorimagingwithEPI(SEandSTE) Diffusiontensorimagingwith2DFT(SEandSTE) Echo-PlanarImaging(GEandSE),single-shotorinterleaved, withnavigator-basedphasestabilizationandautomaticghostcorrection Pulsedarterialspinlabelling-basedperfusionimagingwithEPI Time-of-flightangiographyflow-compensated Time-of-flightangiographyw/oflow-comp.(shortTE) Fastgradientechowithsteadystatesignalselection(FID,echoorfully balanced),andoptionalinversionrecoveryforT1mapping. Gradientecho Gradientechowithflowcompensation T1-weghtedhi-resimagingwithinversion-recoverypreparation Multiplegradientecho MultiplespinechoincludingT2mapping FastspinechobasedonCPMGsequence RAREwithvariableTRforsimultaneousT1&T2mapping FastspinechoforshortTEusingslew-rate-optimizedgradients QuantitativeflowmappingandPC-angio Ultra-shortTEradialscan QuantitativeB0mapping,partoftheMAPSHIMtoolforlocalized high-ordershimming FastMRIwithspiralk-spacescan Cardiacandrespiration-cinewithretrospective(trigger-free)gating Equivalentacronyms FID FID OSIRIS PGSE-EPI PGSE TOF-angio FLASH,FAST,FISP,PSIF,CE-FAST, SSFP,GRASS,TrueFISP FISP,GRASS,FAST MPRAGE FSE,TSE HASTE 19 NMRTables AdditivityParametersfor13CChemicalShiftsinSubstitutedBenzenes dj=128.5+Si(dj), Substituent –H –CH3 –CH2CH3 –CH(CH3)2 –C(CH3)3 –Cyclopropyl –CH2Cl –CH2Br –CF3 –CH2OH –CH=CH2 –CCH –C6H5 –F –Cl –Br Si(d1)referstothecarbonatombearingthesubstituent Si(dl) 10.0 19.3 15.7 20.1 22.1 15.1 19.1 19.2 12.6 13.0 17.6 –6.1 13.0 35.1 16.4 –5.4 Si(d) 110.0 110.6 1–0.6 1–2.0 1–3.4 1–3.3 110.0 110.1 1–2.2 1–1.4 1–1.8 113.8 1–1.1 –14.3 110.2 1–3.3 Si(dm) 10.0 10.0 –0.1 10.0 –0.4 –0.6 10.2 10.4 10.3 10.0 –1.8 10.4 10.5 10.9 11.0 12.2 Si(dp) –0.0 –3.1 –2.8 –2.5 –3.1 –3.6 –0.2 –0.3 –3.2 –1.2 –3.5 –0.2 –1.0 –4.4 –2.0 –1.0 Substituent –I –OH –OCH3 –NH2 –N(CH3)2 –N(C6H5)2 –NO2 –CN –NCO –SC(CH3)3 –COH –COCH3 –COOH –COO– –COOCH3 –COCl Si(dl) –32.3 126.9 130.2 119.2 122.4 119.3 119.6 –16.0 115.7 114.5 119.0 119.3 112.4 117.6 112.1 114.6 Si(d) 119.9 –12.7 –14.7 –12.4 –15.7 1–4.4 1–5.3 113.5 1–3.6 119.0 111.2 110.2 111.6 110.8 111.2 112.9 Si(dm) 12.6 11.4 10.9 11.3 10.8 10.6 10.8 10.7 11.2 –0.3 11.2 10.2 –0.1 10.0 10.0 10.6 Si(dp) 1–0.4 1–7.3 1–8.1 1–9.5 –11.8 1–5.9 116.0 114.3 1–2.8 110.0 116.0 114.2 114.8 112.8 114.4 117.0 SomeRepresentative19FChemicalShiftsReferencedtoCFCI3 d/ppm d/ppm d/ppm MeF EtF CF2H2 CF3R AsF5 BF3 IF7 SeF6 [SiF6]2- XeF2 -271.9 -213 -1436 -60to-70 -66 -131 170 55 -127 258 CFBr3 CF2Br2 CFH2Ph CF2Cl2 [AsF6]– CIF3 MoF6 [SbF6]– TeF6 XeF4 7.4 7 -207 -8 -69.5 116;-4 -278 -109 -57 438 FCH=CH2 F2C=CH2 F2C=CF2 C 6 F6 [BeF4]– CIF5 ReF7 SbF5 WF6 XeF6 -114 -81.3 -135 -163 -163 247;412 345 -108 166 550 SomeRepresentative31PChemicalShiftsReferencedto85%H3PO4 (a)Phosphorus(III)compounds (b)Phosphorus(V)compounds d/ppm d/ppm d/ppm d/ppm PMe3 PEt3 P(n-Pr)3 P(i-Pr)3 P(n-Bu)3 P(i-Bu)3 P(s-Bu)3 P(t-Bu)3 -62 -20 -33 -19.4 -32.5 -45.3 7.9 63 PMeF2 PMeH2 PMeCl2 PMeBr2 PMe2F PMe2H PMe2Cl PMe2Br 245 -163.5 192 184 186 -99 96.5 90.5 Me3PO Et3PO [ME4P]+ [PO4]3– PF5 PCl5 MePF4 Me3PF2 36.2 48.3 24.4 6.0 -80.3 -80 -29.9 -158 Me3PS Et3PS [Et4P]+ [PS4]3– [PF6]– [PCl4]+ [PCl6]– Me2PF3 59.1 54.5 40.1 87 -145 86 -295 8.0 20 NMRTables SomeImportantSilylatedCompoundsUsedas1HShiftReferences Name Chemicalformula Abbre- viation Mole- cular weigth Boilingor melting point(°C) d1Hppm rel.TMS Tetramethylsilane (CH3)4Si TMS 88.2 BP=26.3 0 Hexamethyldisilane (CH3)3Si–Si(CH3)3 HMDS 146.4 BP=112.3 0.037 Hexamethyldisiloxane (CH3)3Si–O–Si(CH3)3 HMDSO 162.4 BP=100 0.055 Hexamethyldisilazane (CH3)3Si–NH–Si(CH3)3 HMDSA 161.4 BP=125 0.042 3-(trimethylsilyl)propanesulfonic acidsoduimsalt 4,4-dimethyl-4-silapentanesodium sulfonate (CH3)3Si(CH2)3SO3Na TSPSA 218.3 MP=200 0.015 DSS (CH3)3Si(CH2)2COONa TSP 168.2 MP>300 0.000 3-(trimethylsilyl)propionicacid sodiumsalt 4,4-dimethyl-4-silapentanesodium carboxylate DSC 3-(trimethylsilyl)2,2,3,3-tetradeuteropropionicacidsodiumsalt (CH3)3Si(CD2)2COONa TSP-d4 172.2 MP>300 0.000 Octamethylcyclotetrasiloxane (CH3)2Si[O–Si(CH3)2]3–O OCTS 296.8 BP=175 MP=16.8 0.085 1,1,3,3,5,5-hexakis-(trideutero- methyl)-1,3,5-trisilacyclohexane (CD3)2Si–CH2–Si(CD3)2 CH2–Si(CD3)2–CH2 CS-d18 216.6 BP=208 -0.327 Tetrakis-(trimethylsilyl)-methane [(CH3)3Si]4C TTSM 304.8 MP=307 0.236 EnhancementFactorsNOEandINEPTforX{1H}NuclearOverhauserand INEPTExperiments X NOE * 0.53 1.24 1.56 1.99 –4.93 –2.52 15.41 –15.80 –10.68 –1.33 11.86 INEPTb 1.06 2.47 3.12 3.98 –9.86 –5.03 30.82 –31.59 –21.37 –2.67 23.71 a F 19 P 31 B 11 13 C 15 N 29 Si 57 Fe Rh 103 109 Ag Sn 119 W 183 Themaximumpossibleintensityenhancementisequalto1+NOEintheextremenarrowinglimit. b For19For31Paspolarizationsource(irradiatednucleus)thefactorsNOEandINEPTarereducedbythefactor 0.941[(19F)/(1H)]and0.405[(31P)/(1H)] a RelevantPropertiesofCryogenicFluids (Liquidheliumandnitrogenareusedinsuperconmagnets) Cryogen Liquid Helium Normal Latent Amountof Liquid Boiling Heat Liquid Density Point Evaporated by1Watt (K) (J/g) (l/hour) (g/ml) Gas Density atNTP (g/ml) Liquid Enthalpy Enthalpy toNTP Change(gas) Change(gas) GasVolume B.P.to77K 77to300K Ratio (J/mole) (J/mole) 4.2 20.9 1.038 0.125 1.79x10–4 1:700 384 1157 Liquid Hydrogen 20.39 443 0.115 0.071 8.99x10–5 1:790 590 2900 Liquid Nitrogen 77.55 198 0.023 0.808 1.25x10–3 1:650 – 1234 Liquid Oxygen 90.19 212.5 0.015 1.014 1.43x10–3 1:797 – FromBP: 1193 NTP=normalroomtemperatureandatmosphericpressure 21 NMRTables 1 H,1HCouplingConstantsinSelectedOrganicMolecules H X CC X H 3 Jcis 11.6 Jtrans 3 2 19.1 J 2.5 X H3C-CH2-X 3 J Li 8.90 8.0 Li 19.3 23.9 7.1 Si(C2H5)3 COOH 10.2 17.2 1.7 H 7.5 CN 11.75 17.92 0.91 C6H5 7.62 C6H5 11.48 18.59 1.08 CN 7.60 CH3 10.02 16.81 2.08 I 7.45 OCH3 7.0 14.1 -2.0 Br 7.33 Cl 1.3 14.6 -1.4 CH3 7.26 Br 7.1 15.2 -1.8 Cl 7.23 F 4.65 12.75 -3.2 N(C2H5)2 7.13 OC2H5 6.97 + H H X H1 J(1,2) 3 3 J(1,3) 3 J(2,4) O(C2H5)2 3 J(3,5) 3 J(2,5) 4.7 2 J(2,3) H 8.97 5.58 8.97 8.97 5.58 -4.34 Cl 7.01 3.58 10.26 10.58 7.14 -6.01 Br 7.13 3.80 10.16 10.45 7.01 -6.12 I 7.51 4.37 9.89 9.97 6.63 -5.94 NH2 6.63 3.55 9.65 9.89 6.18 -4.29 CN 8.43 5.12 9.18 9.49 7.08 -4.72 COOH 8.04 4.57 9.26 9.66 7.14 -4.00 COCl 7.88 4.43 9.19 9.99 7.59 -4.46 COCH3 7.96 4.55 8.76 9.60 6.94 -3.41 H2 H3 H5 X 2 1 X H4 X 3 4 5 J(1,2) 3 4 J(1,3) 5 J(1,4) 4 J(1,5) 3 J(2,3) 4 J(2,4) H 7.54 1.37 0.66 1.37 7.54 Li 6.73 1.54 0.77 0.74 1.42 1.37 1.29 CH3 7.64 1.25 0.60 1.87 7.52 1.51a COOCH3 7.86 1.35 0.63 1.79 7.49 1.31 I 7.93 1.14 0.47 1.88 7.47 1.75 Br 8.05 1.12 0.46 2.1 7.44 1.78 Cl 8.05 1.13 0.48 2.27 7.51 1.72 NH2 8.02 1.11 0.47 2.53 7.39 1.60 a4J(1,CH )-0.75 3 5J(2,CH3)0.36 6 J(3,CH3)-0.62 N(CH3)2 8.40 1.01 0.43 2.76 7.29 1.76 N(CH3)3 8.55 0.92 0.48 3.05 7.46 1.69 NO2 8.36 1.18 0.55 2.40 7.47 1.48 b3J(1,F)8.91 4J(2,F)5.69 5 J(3,F)0.22 OH 8.17 1.09 0.49 2.71 7.40 1.74 OCH3 8.30 1.03 0.44 2.94 7.36 1.76 F 8.36 1.07 0.43 2.74 7.47 1.82b SubstituentEffectS(i,j)forJHHinMonosubstitutedBenzenes pos.i,j 1,2 1,3 1,4 1,5 2,3 2,4 22 F +0.81 –0.34 –0.24 +1.21 –0.04 +0.39 Cl +0.61 –0.23 –0.16 +0.87 +0.03 +0.34 Br +0.53 –0.27 –0.20 –0.71 –0.05 +0.36 I +0.39 –0.25 –0.19 +0.51 –0.04 +0.37 NO2 +0.77 –0.20 –0.16 +1.02 –0.07 +0.08 OCH3 +0.79 –0.32 –0.22 +1.33 –0.16 +0.38 NMRTables TypicalStrayFieldDataforNMRMagnetSystems Magnet System 1 HMHz/mmBore AxialDistance(m)from MagnetCenterto 5Gauss(0.5mT)Line RadialDistance(m)from MagnetCenterto 5Gauss(0.5mT)Line 200MHz/154mmUSPLUSLH 1.80 0.90 300MHz/54mmUSLH 0.90 0.60 300MHz/54mmFourierUSLH 0.90 0.60 300MHz/54mmAscendULH 0.90 0.60 300MHz/89mmAscend 1.10 0.55 300MHz/154mmUSPLUSLH 2.00 1.00 400MHz/54mmAscend 1.00 0.50 400MHz/54mmAscendULH 1.00 0.50 400MHz/54mmAscendRS 1.00 0.50 400MHz/89mmAscend 1.20 0.60 400MHz/89mmAscendDNP 1.50 1.10 400MHz/154mmUSPLUSLH 2.55 1.50 500MHz/54mmAscend 1.20 0.60 500MHz/54mmAscendULH 1.20 0.60 500MHz/54mmAscendRS 1.20 0.60 500MHz/89mmAscend 1.20 0.60 500MHz/154mmUSPLUSLH 2.55 1.50 600MHz/54mmAscend 1.40 0.70 600MHz/54mmAscendULH 1.40 0.70 600MHz/89mmAscend 2.00 1.00 600MHz/89mmAscendDNP 2.00 1.00 700MHz/54mmAscend 1.60 0.80 750MHz/54mmAscend 2.00 1.00 750MHz/89mmAscend 2.80 1.40 800MHz/54mmAscend 2.50 1.50 850MHz/54mmAscend 2.70 1.60 850MHz/89mmUS2WB 4.60 3.30 900MHz/54mmUS2 4.60 3.30 900MHz/89mmUS2WB 4.60 3.30 950MHz/54mmUS2 4.60 3.30 1000MHz/54mmUltraStabilized 15.00 12.00 LH=LongHold,ULH=UltraLongHold 23 NMRTables AbbreviationsandAcronymsUsedinMagneticResonance 2D Two-Dimensional 3D Three-Dimensional ACCORDION 2Dtechnique,simultaneousincrementingof evolutionandmixingtimes ADA AlternatedDelay Acquisition ADC Analog-to-DigitalConverter,ApparentDiffusion Constant ADEQUATE AstonishinglySensitive DoublEQUAntumTransfer Experiment ADLF AdiabaticDemagnetization intheLaboratoryFrame BLEW-n Burum-Linder-ErnstWindowlesshomonuc.dipolar dec.sequenceofnpulses CONOESY CombinedCOSY/NOESY CORMA BMS BulkMagnetic Susceptibility COmpleteRelaxation MatrixAnalysis CORY-n BOLD BloodOxygenationLevelDependentcontrast(MRI) CORYmodificationof BR-n COSS BOSS BimOdalSlice-Selective COrrelationwithShift Scaling BP BiPhasic COSY COrrelatedSpectroscopY BPP Bloembergen/Purcell/ Pound(theory) COSY-45 COSYwith45°mixing pulse BR-n Burum-Rhimhomonuclear dipolardecoupling sequenceofnpulses BSP Bloch-SiegertPhase BURP Band-selectiveUniform ResponsePure-phase pulse ADRF AdiabaticDemagnetization intheRotatingFrame A.E.COSY AlternativeExclusive COSY bTFE balancedTurboFieldEcho AFP AdiabticFastPassage BW BandWidth AHT AverageHamiltonian Theory BWR Bloch-Wangsness-Redfield theory AJCP AdiabaticJ Cross Polarization CA ContrastAgent AMCP Amplitude-Modulated CrossPolarization ANGIO MRANGIOgraphy APHH-CP Adiabatic-Passage Hartmann-HahnCross Polarization APT AttachedProtonTest AQ AcQuisition ARP AdiabaticRapidPassage ASIS AromaticSolvent-Induced Shift ASL ASTM ArterialSpinLabeling AmericanSocietyfor TestingandMaterials CAMELSPIN Cross-relaxationAppropriateforMinimolecules EmulatedbyLockedSPINs CBCA(CO) Cb (i-1)andCa (i-1),N(i), NH HN(i)3Dcorrel. CBCANH Cb (i,i-1)andCa (i,i-1),N(i), HN(i)3Dcorrel. CCPPA CoupledCluster PolarizationPropagator Approximation CE Contrast-Enhanced CEST CH-COSY ChemicalExchange SaturationTransfer Carbon-Hydrogen COrrelationSpectroscopY COSYDEC COSYwithF1DECoupling COSYLR COSYforLong-Range couplings CP CrossPolarization,Circular Polarization CPD Composite-Pulse Decoupling CPMAS CrossPolarizationMagicAngleSpinning CPMG Carr-Purcell-Meiboom-Gill Sequence CRAMPS CombinedRotationAnd MultiplePulse Spectroscopy CRAZED CorrelatedSpectroscopy RevampedbyAsymmetric Z-gradientEchoDetection CRINEPT Cross-correlatedRelaxationenhancedINEPT CS ContiguousSlice CSA ChemicalShiftAnisotropy CSCM ChemicalShiftCorrelation Map CSI ChemicalShiftImaging CT ConstantTime CW ContinuousWave CYCLCROP CYCLicCROssPolarization CYCLicallyOrderedPhase Sequence CYCLicPOlarization Transfer CHESS CHEmicalShiftSelective ImagingSequence CYCLOPS CHIRP CYCLPOT BroadBand, asindecoupling rfpulsewithlinearfreq. modulation CIDEP BDR BroadbandDipolar Recoupling ChemicallyInducedDynamicElectronPolarization CIDNP bEPI ChemicallyInducedDynamicNuclearPolarization blippedEPI CINE bFFE “movie-like”MRI balancedFast-FieldEcho CISS BIRD BIlinearRotation Decoupling BASE BB BAsisimagingwith SElective-inversion preparation DAC Digital-to-AnalogConverter DAISY DirectAssignmentInterconnectionSpectroscopY DANTE ConstructiveInterference SteadyState DelayAlternatingwith NutationforTailored Excitation DAS DynamicAngleSpinning CNR NMRinPresenceofan ElectricDirectCurrent Contrast-to-NoiseRatio DCNMR BIRD/2 halfBIRD,bilinearπ /2 pulse COLOC COrrelatedSpectroscopy viaLOng-RangeCoupling DD Dipole-Dipole BLEW Awindowlessmultiplepulsedecouplingsequence COLOC-S COLOCwithSuppression ofone-bondcorrelations DE DualEcho, DrivenEquilibrium 24 NMRTables AbbreviationsandAcronymsUsedinMagneticResonance DECSY Double-quantumEcho CorrelatedSpectroscopY DRAMA DEFT DrivenEquilibriumFourier Transform DREAM DEPT DistortionlessEnhancementbyPolarization Transfer DEPTH spin-echosequencefor spatiallocalization DEPTQ DEPTincludingquaternary carbons DFT DiscreteFourier Transformation DICE DIrectConnectivity Experiment DICOM DigitalImagingandCOmmunicationsinMedicine DRESS DipolarRecoveryAtthe MagicAngle Double-quantumRelay EnhancementbyAdiabatic Mixing DepthRESolved Spectrosocpy Fourier-AcquiredSTeady State FASTB0FieldMAPpingfor shimming FATE FAstTurboEcho Data-ShiftAcquisition FC FlowCompensation DSC DynamicSusceptibility Contrast FC2D_ANGIO Flow-Compensatedtimeof-flight2DANGIOgraphy FE FieldEcho,Frequency Encoding FFE FastFieldEcho DoubleTiltedRotating CoordinateFrame DTSE DoubleTurboSpinEcho DIPSI Composite-pulse DecouplingInthePresence ofScalarInteractions DUMBO DISCO DIfferencesandSums withinCOSY DecouplingUsingMindBogglingOptimization– anumericallyoptimized phase-modulatedhomonuc. dipolardec.sequence DLB DifferentialLine Broadening DWI Diffusion-Weighted Imaging DNMR DynamicNMR E-BURP ExcitationBURPpulse D.NOESY Directcross-relaxation NOESY EC EddyCurrents E.COSY ExclusiveCOrrelation SpectroscopY DipolarOrderPolarization Transfer FastAdvancedSpinEcho FAST DSA DiscreetIsolationfrom Gradient-Governed EliminationofResonances DOPT FASE FASTMAP DiffusionTensorImaging DoubleCOnstant-Time sequence Flow-sensitiveAlternating InversionRecovery Diffusion-Reducedwater signalsinspectroscopYof moleCulesmovingsLowEr thANwater DTRCF DOC FAIR DRYCLEAN DualSpinEcho DynamicNuclear Polarization FASEAcq.withDouble Echo DRIVenEquilibrium DSE DNP FlipAngle FADE DRIVE DTI DIGGER FA ECO-WURST WURSTdecouplingwith EliminationofCycling Oscillations EFG ElectricFieldGradient EM ExponentialMultiplication FFLG Flip-FlopLee-Goldburg decoupling FFT FastFourierTransform FGRE FastGradient-Recalled Echo FID FreeInductionDecay FIDS FIttingofDoubletsand Singlets FieldMap B0FieldMappingfor localizedshimming FIRFT FastInversion-Recovery FourierTransform FISP FastImagingwithSteadystatePrecession FL2D_ANGIO FLow-sensitive 2DANGIOgraphy FLAIR FLuidAttenuation Inversion-Recovery DOR Double-Orientation Rotation EMF ElectroMagneticField ElectroMotiveForce FLASH DOSY Diffusion-Ordered SpectroscopY FastLow-AngleSHot imaging ENDOR Electron-NuclearDOuble Resonance FLOCK DOUBTFUL DOUBleQuantum TransitionforFinding UnresolvedLines Long-rangeHETCORusing 3BIRDpulses FLOPSY DPFGSE DoublePulsedField GradientSpinEcho DQ DoubleQuantum DQC DoubleQuantum Coherence DQF DoubleQuantumFilter DQF-COSY DoubleQuantumFiltered COSY DQSY Double-QuantumCOSY DQ/ZQ DoubleQuantum/Zero QuantumSpectroscopy ENMR ElectrophoreticNMR EPI Echo-PlanarImaging EPR ElectronParamagnetic Resonance EPS Echo-PlanarSpectroscopy ES,ESP EchoSpacing E-SHORT EnhancedSHORT repetitionMRI ESR ElectronSpinResonace E.TACSY ExclusiveTACSY Flip-FlOPSpectroscopY FLOW_MAP Quantitative FLOWMAPpingand PC-angiography FMP FastMultiPlanar fMRI functionalMRI FOCSY FOldover-Corrected SpectrospcopY FONAR Field-focusingMRI FOV FieldOfView FPT FinitePerturbationTheory EXORCYCLE 4-stepphasecycleforspin echoes FR FrequencyEncoding EXSY FS FatSaturation,FastScan EXchangeSpectroscopY 25 NMRTables AbbreviationsandAcronymsUsedinMagneticResonance FSE FastSpinEcho HCANNH Frequency-SwitchedLeeGoldburg–ahomonuc. dipolardec.scheme Ha(i ),Ca(i ),N(i ),HN(i ) 3Dcorrel. HORROR FSLG double-quantumHOmonucleaRROtaryResonance (H)CC(CO) NH Ca,b,...(i ),N(i +1),HN(i +1) 3Dcorrel. HQQC HeteronuclearQuadrupleQuantumCorrelation FSPGR FastSPoiledGRadient Echo HR HighResolution HRPA HigherRandomPhase Approximation HS HomoSpoil HSL HeteronuclearSpinLock HSQC HeteronuclearSingleQuantumCoherence HTQC HeteronuclearTripleQuantumCorrelation I-BURP InversionBURPpulse ICE IndirectConnectivity Experiment IDESS ImprovedDEpthSelective singlesurfacecoil Spectroscopy FWHM Full(line)WidthatHalf Maximum GARP GlobalyOptimizedAlternatingPhaseRectangular Pulses GE GradientEcho GEFC GradientEchowithFlow Compensation gem-COSY geminal-filteredCOSY GES Gradient-Echo Spectroscopy HCCH-COSY Ha(i ),Ca(i ),Hb(i ) 3Dcorrel. HCCHtotalcorrelationofsideTOCSY chainHandC HDQC HeteronuclearDoubleQuantumCorrelation HEED Hahnspin-EchoExtendeD sequence HET2DJ HETeronuclear 2DJ-correlated HETCOR HETeronuclearCORrelation Spectroscopy HETLOC HETeronuclearLOng-range Couplings HEHAHA HEteronuclearHArtmann HAhn GFE GradientFieldEcho HMBC IDR InvertedDirectResponse GRASE GRAdientandSpinEcho HeteronuclearMultipleBondCorrelation IEPI InterleavedEPI GRASP GRadient-Accelerated SPectroscopy HMQ HeteronuclearMultipleQuantum IFT InverseFT IGLO HMQC HeteronuclearMultipleQuantumCoherence IndividualGaugefor differentLocalizedOrbitals HMSC HeteronuclearMultiple- andSingle-bond Correlation INADE- QUATE IncredibleNaturalAbudanceDoublEQUAnatum TransferExperiment INAPT HNCA HN(i ),N(i ),Ca(i )and Ca(i -1)3Dshiftcorrelation INEPTwithselective1H excitation INDOR HNCA-J 3DHNCAtomeasure 3 J (HN,Ha) INternuclearDOuble Resonance INEPT InsensitiveNuclei EnhancedbyPolarization Transfer INEPT+ INEPTwithrefocusingperiodforin-phasemultiplets INEPT-R INEPTRefocusedfor1Hdec.spectra INSIPID INadequateSensitivity ImprovementbyProton IndirectDetection IntraGateFLASH Cardiacandrespiration cineMRIwithretrospective(trigger-free)gating INVERSE H,Xcorrelationvia1H detection IPAP In-PhaseAnti-Phase (in2D) IR Inversion-Recovery IRMA IterativeRelaxationMatrix Analysis ISECR In-phaSECRosspeaks (method) FT FourierTransform FUCOUP FUllyCOUPled Spectroscopy GRASS Gradient-RecalledAcquisitionintheSteadyState GRE Gradient-RecalledEcho GRECCO GRadient-Enhanced CarbonCOupling GROESY GROPE Gradient-Enhanced Selective1DROESY Generalizedcompensation forResonanceOffsetand PulselengthErrors GS GradientSpectroscopy gs-... gradient-selected...(e.g. gs-COSY) H,X-COSY H,Xshiftcorrelation (X-detected) HASTE Half-FourierAcquisition Single-shotTurbospin Echo HBHA (CBCACO) NH HCACO Hb(i -1)andHa(i -1),N(i ), HN(i )3Dcorrel. Ha(i ),Ca(i ),C'O(i ) 3Dcorrel. HCACON Ha(i ),Ca(i ),C'O(i ),N(i +1) 4Dcorrel. HCA(CO)N Ha(i ),Ca(i ),N(i +1) 3Dcorrel. HCA(CO) NNH Ha(i ),Ca(i ),N(i +1), HN(i +1)4Dcorrel. 26 HN(CA)NNH HN(i ),N(i ),N(i +1)and N(i -1)3Dcorrel. HN(CA)CO HN(i ),N(i ),C'O(i ),and C'O(i -1)3Dshiftcorrelation H(N)CACO HN(i ),Ca(i ),C'O(i ) 3Dshiftcorrelation HNCAHA HN(i ),N(i ),Ca(i ),Ha(i ) 4Dshiftcorrelation HNCO HN(i ),N(i ),C'O(i -1) 3Dshiftcorrelation HN(CO)CA HN(i ),N(i ),Ca(i -1) 3Dshiftcorrelation H(N)COCA HN(i +1),C'O(i ),Ca(i ) 3Dshiftcorrelation HN(CO) HN(i +1),N(i +1),Ca(i ), CAHA Ha(i )4Dshiftcorrelation HOESY HeteronuclearOverhauser EffectSpectroscopY HOHAHA HOmonuclearHArtmannHAhnSpectroscopy NMRTables AbbreviationsandAcronymsUsedinMagneticResonance ISIS IST IVIM Image-SelectedIn-vivo Spectroscopy(single-voxel) IrreducibleSpherical Tensor IntraVoxelIncoherent Motion MGE MultipleGradientEcho MINIP MINinmumIntensity Projection MSOFT MultiSliceOff-resonance FaTSuppression MSP MultipleSensitivePoint Multiple-SteppedPGSE MIP MaximumIntensity Projection MSPGSE MT MLEV MagnetizationTransfer M.Levitt’sCPDsequence MTC MLM MaximumLikelihood Method MagnetizationTransfer Contrast JCP J Cross-Polarization J-mod Jmodulation JR Jump-and-Return sequence(90y--90-y) MTSA MOTSA MultipleOverlappingThin Slab(Slice)Acquisition MultipleThin-Slab Acquisition J-res J-resolved2D MUSIC MP MUltiplicity-SelectiveInphaseCoherencetransfer LAS LaboratoryAxisSystem MultiplePulse,MultiPlanar, Magnetization-Prepared MVS LASE Low-AngleSE MPFn MultipleVolume Spectroscopy LB LineBroadening(viaEM) NEDOR LG Lorentz-Gausswindow function Multiple-PulseDecoupling withPhaseandFrequency Switchingwithnoffsets MP-GR NuclearElectronicDOuble Resonance NERO LIS LanthanideInducedShift MultiPlanarGradient-RecalledAcq.inSteadyState LORG MPR NonlinearExcitationwith RejectiononResonance LocalORiGin MultiPlanarReconstruction NEWS LOcalizedSpectroscopY NEX NumberofEXcitations LP LinearPolarization,Linear Prediction Magnetization-Prepared RApidGradientEcho (MP-GRE) Narrow-gapnon-Excitation forWaterSuppression LOSY MP-RAGE NMR NuclearMagnetic Resonance LPSVD LinearPredictionusing SingularValue Decomposition NOE NuclearOverhauserEffect LSR MQF LanthanideShiftReagent Multiple-QuantumFilter NOE-DIFF LUT MQHPT NOE-DIFFerence spectroscopy LookUpTable NOESY NOE-based2Dshift correlation MAGROFI MAgnetizationGrid ROtating-FrameImaging MultipleAnalysisby ReductionofCrosspeaks andOrderingofPatternsin anOverdeterminedLibrary Organization Multiple-Quantum HeteronuclearPolarization Transfer MQS Multiple-Quantum Spectroscopy NOVEL NuclearOrientationVia ElectronspinLocking MR MagneticResonance MRA MRAngiography MREV-n MARDIGRAS MatrixAnalysisofRelaxationforDIstanceGeometRy ofanAqueousStructure Mansfield-Rhim-EllemanVaughanhomonuc.dipolar dec.cycleofnpulses MRV MRVenography MARF MagicAngleinthe RotatingFrame MRI MAS Magic-AngleSpinning MASS Magic-AngleSample Spinning MAST MARCO POLO MQ Multiple-Quantum MQC Multiple-Quantum Coherence NPW NoPhaseWrap NQCC NuclearQuadrupole CouplingConstant NQR NuclearQuadrupole Resonance NQS Non-Quaternary Suppression MagneticResonance Imaging NSPECT MRS Non-localized SPECTroscopy MagneticResonance Spectroscopy OBTUSE MRSI MotionArtifact SuppressionTechnique MagneticResonance SpectroscopicImaging OffsetBinomialTailored forUniformSpectral Excitation OCS MRT OptimizedCosine-Sine pulse MDEFT ModifiedDriven EquilibriumFTmethod MagneticResonance Tomography ODMR MS MultiSlice OpticallyDetected MagneticResonance ME MultiEcho mSENSE modifiedSENSE OS OvercontiguousSlices MS-EPI MultiShotEPI OSIRIS MSHOT-n MagicSandwichHighOrderTruncationhomonuc.dipolardecoupling sequencewithnTREV-4 sandwiches Outer-Volume-Suppressed Image-RelatedInvivo Spectroscopy–amodificationofISIS PACE ProspectiveAcquisition CorrEction PAR Phase-AlternatedRotation ofmagnetization MEDUSA Techniqueforthe DeterminationofDynamic Structures MEM MaximumEntropyMethod MEMP MultiEchoMultiPlanar MESS MultiEchoSingleShot MFISP MirroredFISP(PSIF) MSME MultiSliceMultiEcho (T2mapping) 27 NMRTables AbbreviationsandAcronymsUsedinMagneticResonance PARACEST PARAmagneticChemical ExchangeSaturation Transfer PRFT PAS PrincipalAxisSystem PC PhaseContrast PCA PhaseContrastAngiography PS-COSY Phase-SensitiveCOSY P.COSY PurgedCOSY PSD PD ProtonDensity PSIF PDLF Proton-DetectedLocal Field PE PartiallyRelaxedFourier Transform PROPELLER PeriodicallyRotatedOverlappingParallELLineswith EnhancedReconstruction PS PartialSaturation RELAY RELAYedCorrelation Spectroscopy REPAY ReverseEditingofProtons AccordingtomultiplicitY REREDOR Rotor-EncodedREDOR REST REgionalSaturation Technique Phase-SensitiveDetection RF RadioFrequency mirroredFISP (SEacquisition) RFDR RF-DrivenRecoupling PT RF-FAST PolarizationTransfer RF-spoiledFAST PhaseEncoding PW RFOV PulseWidth RectangularFOV P.E.COSY PrimitiveE.COSY,Purged ExclusiveCOSY PWI RICE Perfusion-Weighted Imaging RapidImagingusingCompositeEcho PEDRI Proton-ElectronDouble ResonanceImaging RIDE RIngDownElimination Q QualityFactor(ofRF coil/circuit)Quantitative ...(e.g.QMRI,QCSI) RINEPT ReverseINEPT RISE RapidImagingusingSpin Echo RMSD Root-Mean-Square Deviation PELF Proton-EncodedLocalField PENDANT PolarizationENhancement DuringAttachedNucleus Testing QF Quadrupolemoment/Field gradient(interactionor relaxationmechanism) PEP PreservationofEquivalent Pathways QFlow FlowQuantification ROAST QPD PFG PulsedFieldGradient QuadraturePhase Detection ResonantOffsetAveraging intheSTeadyState RODI PFGSE PulsedFieldGradientSpin Echo QUEST QUickEchoSplitImaging Technique ROtatin-gramerelaxation DispersionImaging ROE PGSE PulsedGradientSpinEcho QUIPSS PISEMA PolarizationInversionwith SpinExchangeatthe MagicAngle QUantitativeImagingof PerfusionusingaSingle Subtraction Rotating-frameOverhauser Effect ROESY ROE-based2Dshift correlation RAM RapidAcquisitionMatrix ROI RegionOfInterest RARE RapidAcquisition RelaxationEnhanced ROPE RespiratoryOrderedPE ROTO ROESY-TOCSYRelay RAREst RAREwithshorttEusing slew-rate-optimized gradients RPA RandomPhase Approximation RR RotationalResonance RAREVTR RAREwithVariableTR (simultaneousT1&T2 mapping) RSSARGE RF-SpoiledSARGE RT RespiratoryTrigger RUFIS RotatingUltraFastImaging Sequence PITANSEMA PolarizationInversionTime AveragedNutationSpin ExchangeattheMagic Angle PJR Power-adaptedJumpand Return PMFG PulsedMagneticField Gradient PMLG Phase-Modulated Lee-Goldburgdipolar decoupling PMRFI Phase-ModulatedRotatingFrameImaging POF ProductOperator Formalism POMMIE PhaseOscillationsto MaxiMIzeEditing POST PermutationallyOffsetSTabilized RASE RapidAcquisitionSpin Echo RBW ReceiverBandWidth RCF RotatingCoordinateFrame RCT RelayedCoherence Transfer RE RapidExcitation(MRI) REAPDOR RotationalEchoAdiabatic PassageDOuble Resonance SARGE Spoiledsteady-state AcquisitionwithRewinded GradientEcho SAT SATuration SB Sine-Bellwindowfunction SC ScalarCoupling S.COSY COSYwithshiftScaling inF1 RefocusedBand-selective UniformResponsePure phase MultistepRElayed CoherenceSpectroscopY SCT SCanTime SCUBA RotationalEchoDOuble Resonance StimulateCrosspeaks UnderBleachedAlphas SD SpinDipolar ProtonRelaxation Enhancement Presat Presaturation(usuallyof solvent) RECSY Point-RESolved Spectroscopy REDOR 28 ShieldingAnisotropy SpecificAbsorptionRate (RF) RE-BURP PRE PRESS SA SAR NMRTables AbbreviationsandAcronymsUsedinMagneticResonance SDDS SpinDecoupling DifferenceSpectroscopy SINGLE PULSE SINGLEPULSE-acquire spectroscopy SR Saturation-Recovery SDEPT SelectiveDEPT SIS Substituent-InducedShift SRP Self-RefocusingPulse SE SpinEcho SJR SliceSelection(gradient), SingleSlice SECSY Spin-EchoCorrelated SpectroscopY Second-orderJumpand Return SS SKEWSY SSB ShiftedSine-Bellwindow function SEDOR Spin-EchoDOuble Resonance SKEWedExchange SpectroscopY SL Spin-Lockpulse SSFP Steady-StateFree Precession SEDRA SimpleExcitationfor DephasingofRotational echoAmplitudes SLF SeparatedLocalField SSFSE Single-ShotFSE SLITDRESS SLIceinTerleavedDepth REsolvedSurfacecoil Spectroscopy SSI SolidStateImaging SSMP Single-SliceMultiple-Phase ssNMR solid-stateNMR SSTSE/T2 Single-ShotTSEwithT2 weighting ST SaturationTransfer,Slice Thickness STAGE SmallTipAngleGE STE STimulatedEcho STEAM STimulatedEchoAcquisitionModeforimaging STEP STEProgressiveImaging STERF Steady-StateTEchnique withRefocusedFID STIR ShortT1InversionRecovery STREAM SuppressedTissuewith REfreshmentAngiography Method STUD Sech/TanhUniversal Decoupling–anadiabatic decouplingscheme SEDUCE SElectiveDecoupling UsingCraftedExcitation SEFT Spin-EchoFourier TransformSpectroscopy (withJmodulation) SELCOSY SELectiveCOSY SELTICS SidebandELiminationby TemporaryInterruptionof theChemicalShift SELINCOR SELectiveINverse CORrelation SELINQUATE SELectiveINADEQUATE SELRESOLV SELectiveRESolutionof C,HCoupling SEMS Spin-EchoMultiSlice SEMUT SubspectralEditing Usinga MUltiple-QuantumTrap SENSE SENSitivityEncoding sEPI spiralEPI SEPT SelectiveINEPT SERF SElectiveReFocussing SESAM SEmi-SelectiveAcquisition Modulated(Decoupling) SLOPT Spin-LOckingPolarization Transfer SMART ShimadzuMotionArtifact ReductionTechnique SMASH ShortMinimumAngle SHot,SiMultaneous AcquisitionofSpatial Harmonics SNRorS/N Signal-to-NoiseRatio SOPPA Second-OrderPolarization PropagatorApproach SORS/STC Slice-selectiveOff-ResonanceSincPulse/SaturationTransferContrast SPACE SPAtialandChemical-Shift EncodedExcitation SPAIR SPectralSelectionAttenuatedInversionRecovery SPECIFIC-CP SPECtrallyInduced FilteringInCombination withCrossPolarization SPEED SwapPhasE-EncodedData SPGR SPoiledGradient-Recalled SPI SelectivePopulation Inversion SPIDER SUBMERGE SUppressionByMistuned EchoandRepetitive GradientEpisodes SUSAN Steady-stateProjection ImagingwithDynamic EchoTrainReadout Spindecouplingemploying Ultra-broadbandinversion sequencesgeneratedvia SimulatedANnealing SPIO SWATTR SelectiveWaterAttenuationbyT2andT1Relaxation SelectiveHEteronuclear CORrelation SuperParamagneticIron Oxide SPIR SVS Single-Volume Spectroscopy SHORTrepetition techniques SpectralPresaturation Inversion-Recovery SPIRAL MRIwithSPIRALk-space scan T1... T1-weighted...(method) T1W T1-Weighted SPRITE Single-PointRampedImagingwithT1Enhancement T2... T2-weighted...(method) T2W T2-Weighted SelectivePopulation Transfer T2*W T2*-Weighted TACSY TAyloredCorrelation SpectroscopY TANGO TestingforAdjacent NucleiwithaGyration Operator SFAM SimultaneousFreq.and Ampl.Modulation SFORD SingleFrequencyOffResonanceDecoupling SGSE Steady-GradientSpin-Echo SHECOR SHORT SI SpectroscopicImaging SIAM Simultaneousacq.of In-phaseandAntiphase Multiplets SIP SaturationInversion Projection SIMBA SINEPT SPT SQ Single-Quantum SelectiveInverseMultipleBondAnalysis SQC Single-Quantum Coherence SINE-dependentPT SQF Single-QuantumFilter 29 NMRTables AbbreviationsandAcronymsUsedinMagneticResonance TART TipAngleReduced T1Imaging TrueFISP TD TriggerDelay, TimeDifference TS TimeofSaturation TSE TCF TimeCorrelationFunction TSETSE TE TimedelaybetweenexcitationandEchomaximum TEDOR Transferred-EchoDOuble Resonance TEI TEInterleaved TF TurboFactor TFE TurboFieldEcho TGSE TurboGradientSpinEcho THRIVE T1WHigh-ResolutionIsotropicVolumeExamination TI TimefollowingInversion TIR TurboIR TMR TopicalMagnetic Resonance TOBSY TOtalthrough-Bond correlationSpectroscopY WFOP WaterFatOpposedPhase WFS WaterFatSeparation (ShiftDifference) TurboSpinEcho WHH-n double-resonanceTwoSpinEffectforcorrelation spectroscopy WAHUHAdec.cycleofn pulses WIM-n WindowlessIsotropicMixingdec.cycleofnpulses TSR TotalSR WURST TurboFLASH FLASHsequenceduring oneIRperiod U-BURP UniversalBURPpulse Wideband,UniformRate, andSmoothTruncation –anadiabaticdecoupling sequence UE UnpairedElectron (relaxationmechanism) XCORFE H,XCORrelationusinga FixedEvolutiontime UFSE UltraFastSE XD-NOESY eXchange-Decoupled NOESY UNCOSY UNiformexcitationCOSY X-FILTER USPIO UltraSmallParamagnetic IronOxide Selectionof1H-1HcorrelationwhenbothHare coupledtoX UTE Ultra-shortTEradialscan X-HALFFILTER Selectionof1H-1HcorrelationwhenoneHis coupledtoX FISPwithbalanced gradientwaveform UTSE Ultra-shortTSE VAPRO VAriablePROjection method Z-COSY Z-filteredCOSY Z-FILTER pulsesandwichforeliminationofsignalcomponents withdispersivephase TOCSY TOtalCorrelation SpectroscopY VAS VariableAngleSpinning VE Velocity-Encoded TOF Time-Of-Flight VEC TruncatedNOE Velocity-EncodedCine (MRI) ZECSY TOE Zero-Quantum-Echo CorrelationSpectroscopY TONE Tilt-Optimized NonsaturatedExcitation VEMP Variable-EchoMultiPlanar ZIP VENC VelocityENCodingvalue Zero-fillInterpolation Processing TORO TOCSY-ROESYRelay VEST ZQ ZeroQuantum TOSS TOtalSuppressionof Sidebands VolumeExcitation STimulatedechoes VIGRE TPPI Time-ProportionalPhase Incrementation VolumetricInterpolated GRadientEcho VOI VolumeOfInterest TPPM Two-PulsePhase Modulation VOSING VOlume-selectiveSpectral editING TPR TimeandPhaseReversal VOSY TQ Triple-Quantum VOlume-Selective SpectroscopY TQF Triple-QuantumFilter VPS TR TimeforRepetitionof excitation T/R ZQC Zero-QuantumCoherence ZQF Zero-QuantumFilter ZZSpectroscopy Selectionofcoherences involvingZZorlongitudinal two-spinorder ZZZSpectroscopy Selectionofcoherences involvinglongitudinal3-spin order VolumesPerSegment -COSY VSOP VerySmallsuperparamagneticironOxideParticles COSYwithlow-angle mixingpulse -COSY Transmit/Receive WAHUHA TRAPDOR TRAnsferofPopulationsin DOubleResonance WAugh-HUber-HAeberlen Sequence pseudo-COSYusing incrementedfreq.- selectiveexcitation WALTZ TRCF TiltedRotatingCoordinate Frame CPDSequenceContaining theElements1-2-3 TREV-n Time-REVersalecho sequenceofnpulsesfor homonuc.dipolardec. WATERGATE WATERsuppression throughGrAdientTailored Excitation WATR WaterAttenuationby TransverseRelaxation WEFT WaterEliminatedFourier Transform WET WatersuppressionEnhancedthroughT1effects TRNOE TRansferredNOE TROSY TransverseRelaxation OptimizedSpectroscopY T-ROESY TransverseROESY 30 NMRTables SymbolsforNMRandRelatedQuantities* Romanalphabet a or A Hyperfine(electron-nucleus)coupling constant Aq(l,m) Themthcomponentofanirreducible tensoroforder lrepresentingthenuclear spinoperatorforaninteractionoftypeq B B o B1,B2 BL C CX D Di,j D C D P E F F1,F2orf1,f2 Magneticfield(strictlythemagneticflux densityormagneticinduction) ^ Nuclearspinoperatorforagroup,G, ofnuclei FG FG g G Ĥ H i,j Î j Îj+,Îj – Ij J n JAB J() n KAB StaticmagneticfieldofanNMR spectrometer Radiofrequencymagneticfieldsassociated withfrequencies1,2 Localmagneticfieldofrandomfieldor dipolarorigin Spin-rotationinteractiontensor Spin-rotationcouplingconstantof nuclideX Dipolarinteractiontensor Dipolarcouplingconstantbetween nuclei(iandj),inHz Nuclearreceptivityrelativetothatof13C Nuclearreceptivityrelativetothatof1H Electricfieldstrength Spectralwidth Thetwofrequencydimensionsofa two-dimensionalspectrum Magneticquantumnumberassociated ^ withFG Nuclearorelectronicgfactor (Landésplittingfactor) Magneticfieldgradientamplitude Hamiltonianoperator MatrixelementofHamiltonianoperator Nuclearspinoperatorfornucleus j ‘Raising’and‘lowering’spinoperators fornucleusj Magnetidcquantumnumberassociated withÎ j Indirectcouplingtensor Spin-spincouplingconstantfornuclei AandBthroughnbondsinHz Spectraldensityoffluctuationsatangular frequency L mj mtot mtot(X) Angularmomentum EigenvalueofÎ j z(magneticcomponent quantumnumber) Totalmagneticcomponentquantumnumber foraspinsystem(eigenvalueofjÎj z) Totalmagneticcomponentquantum numberforX-typenuclei Mo Mx,My,Mz Mn n,n Populationsoftheandspinstates N Totalnumberofnucleiofagiventype perunitvolumeinthesample q Electricfieldgradienttensorinunitsofthe elementarycharge eQ RX1 RX2 Nuclearquadrupolemoment,Qisinm2and eistheelementarychargeinC RX1p Longitudinalrelaxationrateconstantfor nucleusXinthereferenceframerotating withB1 Equilibriummacroscopicmagnetization perunitvolumeinthepresenceofBo Componentsofmacroscopicmagnetization pervolume nthmomentofspectrum(M2=second moment,etc.) Spin-lattice(longitudinal)relaxationrate constantfornucleusX Spin-spin(transverse)relaxationrate constantfornucleusX S Signalintensity S ^ Electron(or,occasionally,nuclear)spin operator;cf. Î t1,t2 Timedimensionsfortwo-dimensionalNMR T c T X1 T X2 T 2* Coalescencetemperatureunderchem. exchangeforsignalsinanNMRspectrum Spin-spin(transverse)relaxationtime oftheXnucleus NetdephasingtimeforMxorMy T X1p LongitudinalrelaxationtimefortheXnucleus inthereferenceframerotatingwithB1 Td Tac Pulse(recycle)delay Acquisitiontime Tq(l,m) Themthcomponentofanirreducible tensoroforderl representingthestrength ofaninteractionoftypeq Spin-lattice(longitudinal)relaxationtime oftheXnucleus Reducednuclearspin-spincoupling constantK AB=42JAB/hAB)inT 2J –1 * IUPAC Recommendations: Magnetic Resonance in Chemistry, Vol. 36, 145-149 (1998) 31 NMRTables SymbolsforNMRandRelatedQuantities* 1 V V Electricfieldgradienttensor.V =eq, whereeistheelementarycharge ElementsofCartesianelectricfield gradienttensor 2 Wo,W1,W2 Relaxationrateconstants (transitionprobabilitiespertime)between energylevelsdifferingby0,1and2inmtot Ξ X Wrs Transitionprobabilitybetweenspinstates rands Nuclearspinwavefunction (eigenfunctionofÎ z)forthe mI=+½stateofaspin-½nucleus E ^ i j j ll, TheErnstangle(foroptimumsensitivity) Nuclearspinwavefunction (eigenfunctionofÎz)forthe mI=−½stateofaspin-½nucleus ^ Greekalphabet X d X FrequencyofprimaryRFmagnetic fieldB1(excitation,detection) FrequencyofsecondaryRFmagnetic fieldB2(decoupling) Normalizedresonancefrequency fornucleusXrelativetoνHfor tetramethylsilane(TMS)atthesame BOfield;Ξx=100νx/νH(TMS) Densitymatrix Densityoperator Elementofmatrixrepresentationof^ Shieldingtensor (Isotropic)shieldingconstantofnucleusj Componentsofshieldingtensorparallel andperpendiculartothesymmetryaxis Reduceddensityoperator (i)TimebetweenRFpulsesorrecoverytime followinginversion (ii)lifetimeindynamicNMRstudies MagnetogyricratioofnucleusX Chemicalshift(fortheresonance)of nucleusofelementX,usuallyinppm Populationdifferencebetweennuclear states(noatBoltzmannequilibrium) d null Changeordifferencein d Fullwidthinfrequencyunitsofa resonancelineathalf-height p sc Permittivityofthevacuum Anisotropyinshielding,expressed aszz-iso sr II, Correlationtimeforspin-rotationrelaxation Anisotropyin[=zz-½(xx+YY)] (i)Susceptibilityanisotropy(=ll-); (ii)differenceinelectronegativities Pulseduration Correlationtimeforrelaxationbythescalar mechanism j,o,1,2 (i)Magneticsusceptibility; (ii)nuclearquadrupolecouplingconstant (=e²qZZQ/h) 1,2 AngularfrequencyofRFfieldsB1,B2 n d 1/2 o µ µo µB µN j o c (i)NuclearOverhauserenhancement; (ii)tensorasymmetryfactor;(iii)viscosity Skewofatensor Angle,especiallyforthatbetweenagiven vectorandBo (i)Magneticdipolemoment(componentµz alongBo);(ii)electricdipolemoment Correlationtimeformolecularmotion, especiallyforisotropicmoleculartumbling Dwelltimefordatasampling RecoverytimeleadingtonullMz aftera180°pulse Correlationtimesformoleculartumbling parallelandperpendiculartothesymmetry axis Asforj,o,1,2butinangular frequencyunits(rad/s) Spanofatensor Permeabilityofthevacuum Bohrmagneton(earlierβe) Nuclearmagneton(earlierβN) Larmororresonancefrequencyofnucleusj (inHz) (i)Spectrometeroperatingfrequency; (ii)BasicLarmororresonancefrequency foragivenisotope * IUPAC Recommendations: Magnetic Resonance in Chemistry, Vol. 36, 145-149 (1998) 32 NMRTables HChemicalShiftsforCommonContaminantsinDeuteratedSolvents 1 Proton CH3 CH3 CH3 CH CH3 OHc CCH3 OCH3 ArH OHc ArCH3 ArC(CH3)3 CH CH2 CH2 CH2 CH3 CH2 CH2 CH2 OCH3 CH3 CH2 CH3CO NCH3 NCH3 CH CH3 CH3 CH3 CH2 CH3 CH2 OH CH3CO CH2CH3 CH2CH3 CH3CO CH2CH3 CH2CH3 CH CH3 CH2 CH3 CH2 CH3 CH3 OH CH3 CH3 CH2 residualsolventH H2O aceticacid acetone acetonitrile benzene t-butanol t-butylmethylether BHTb chloroform cyclohexane 1,2-dichloroethane dichloromethane diethylether diglyme 1,2-dimethoxyethane dimethylacetamide dimethylformamide dimethylsulfoxide dioxane ethanol ethylacetate ethylmethylketone ethyleneglycol ”grease”f n-hexane HMPAg methanol nitromethane n-pentane mult.,J CDCl3 (CD3)2CO(CD3)2SO C6D6 s s s s s s s s s s s s s s s s s t,7 q,7 m m s s s s s s s s s s s t,7 q,7d sc,d s q,7 t,7 s q,7 t,7 se m brs t m d,9.5 sh sc,h s t,7 m Reprinted with permission from: J. Org. Chem. 1997, 62, 7512-7515 7.26 1.56 2.10 2.17 2.10 7.36 1.28 1.19 3.22 6.98 5.01 2.27 1.43 7.26 1.43 3.73 5.30 1.21 3.48 3.65 3.57 3.39 3.40 3.55 2.09 3.02 2.94 8.02 2.96 2.88 2.62 3.71 1.25 3.72 1.32 2.05 4.12 1.26 2.14 2.46 1.06 3.76 0.86 1.26 0.88 1.26 2.65 3.49 1.09 4.33 0.88 1.27 2.05 2.84a 1.96 2.09 2.05 7.36 1.18 1.13 3.13 6.96 2.22 1.41 8.02 1.43 3.87 5.63 1.11 3.41 3.56 3.47 3.28 3.28 3.46 1.97 3.00 2.83 7.96 2.94 2.78 2.52 3.59 1.12 3.57 3.39 1.97 4.05 1.20 2.07 2.45 0.96 3.28 0.87 1.29 0.88 1.28 2.59 3.31 3.12 4.43 0.88 1.27 2.50 3.33a 1.91 2.09 2.07 7.37 1.11 4.19 1.11 3.08 6.87 6.65 2.18 1.36 8.32 1.40 3.90 5.76 1.09 3.38 3.51 3.38 3.24 3.24 3.43 1.96 2.94 2.78 7.95 2.89 2.73 2.54 3.57 1.06 3.44 4.63 1.99 4.03 1.17 2.07 2.43 0.91 3.34 0.86 1.25 2.53 3.16 4.01 4.42 0.86 1.27 7.16 0.40 1.55 1.55 1.55 7.15 1.05 1.55 1.07 3.04 7.05 4.79 2.24 1.38 6.15 1.40 2.90 4.27 1.11 3.26 3.46 3.34 3.11 3.12 3.33 1.60 2.57 2.05 7.63 2.36 1.86 1.68 3.35 0.96 3.34 1.65 3.89 0.92 1.58 1.81 0.85 3.41 0.92 1.36 0.89 1.24 2.40 3.07 2.94 0.87 1.23 CD3CN CD3OD 1.94 2.13 1.96 2.08 1.96 7.37 1.16 2.18 1.14 3.13 6.97 5.20 2.22 1.39 7.58 1.44 3.81 5.44 1.12 3.42 3.53 3.45 3.29 3.28 3.45 1.97 2.96 2.83 7.92 2.89 2.77 2.50 3.60 1.12 3.54 2.47 1.97 4.06 1.20 2.06 2.43 0.96 3.51 0.86 1.27 0.89 1.28 2.57 3.28 2.16 4.31 0.89 1.29 D2O 3.31 4.87 1.99 2.15 2.03 7.33 1.40 4.79 1.15 3.20 6.92 1.21 3.22 2.21 1.40 7.90 1.45 3.78 5.49 1.18 3.49 3.61 3.58 3.35 3.35 3.52 2.07 3.31 2.92 7.97 2.99 2.86 2.65 3.66 1.19 3.60 2.08 2.22 2.06 1.24 1.17 3.56 3.67 3.61 3.37 3.37 3.60 2.08 3.06 2.90 7.92 3.01 2.85 2.71 3.75 1.17 3.65 2.01 4.09 1.24 2.12 2.50 1.01 3.59 0.88 1.29 0.90 1.29 2.64 3.34 2.07 4.14 1.24 2.19 3.18 1.26 3.65 4.34 0.90 1.29 4.40 2.61 3.34 © 1997 American Chemical Society 33 NMRTables HChemicalShiftsforCommonContaminantsinDeuteratedSolvents(continued) 1 Proton mult. CH3 CH CH(2) CH(3) CH(4) CH3 CH2 CH2O CH3 CH(o/p) CH(m) CH3 CH2 d,6 sep,6 m m m s m m s m m t,7 q,7 i-propanol pyridine siliconegreasei tetrahydrofuran toluene triethylamine CDCl3 (CD3)2CO(CD3)2SO C6D6 1.22 1.10 4.04 3.90 8.62 8.58 7.29 7.35 7.68 7.76 0.07 0.13 1.85 1.79 3.76 3.63 2.36 2.32 7.17 7.1-7.2 7.25 7.1-7.2 1.03 0.96 2.53 2.45 1.04 3.78 8.58 7.39 7.79 1.76 3.60 2.30 7.18 7.25 0.93 2.43 CD3CN CD3OD 0.95 1.09 3.67 3.87 8.53 8.57 6.66 7.33 6.98 7.73 0.29 0.08 1.40 1.80 3.57 3.64 2.11 2.33 7.02 7.1-7.3 7.13 7.1-7.3 0.96 0.96 2.40 2.45 1.50 3.92 8.53 7.44 7.85 0.10 1.87 3.71 2.32 7.16 7.16 1.05 2.58 D2O 1.17 4.02 8.52 7.45 7.87 1.88 3.74 0.99 2.57 InthesesolventstheintermolecularrateofexchangeisslowenoughthatapeakduetoHDOisusuallyalsoobserved;itappears at2.81and3.30ppminacetoneandDMSO,respectively.Intheformersolvent,itisoftenseenasa1:1:1triplet,with2JH,D=1Hz. 2,6-di-tert-butyl-4-methylphenol. cThesignalsfromexchangeableprotonswerenotalwaysidentified. dInsomecases(seenotea), thecouplinginteractionbetweentheCH2andtheOHprotonsmaybeobserved(J=5Hz).eInCD3CN,theOHprotonwasseenas amultipletatd 2.69,andextracouplingwasalsoapparentonthemethylenepeak.fLong-chain,linearaliphatichydrocarbons.Their solubilityinDMSOwastoolowtogivevisiblepeaks. gHexamethylphosphoramide. hInsomecases(seenotesa, d),thecoupling interactionbetweentheCH3andtheOHprotonsmaybeobserved(J=5.5Hz). iPoly(dimethylsiloxane).ItssolubilityinDMSOwas toolowtogivevisiblepeaks. a b 13 CChemicalShiftsforCommonContaminantsinDeuteratedSolvents solventsignals aceticacid acetone acetonitrile benzene t-butanol t-butylmethylether BHT chloroform cyclohexane 1,2-dichloroethane dichloromethane diethylether 34 CO CH3 CO CH3 CN CH3 CH C CH3 OCH3 C CCH3 C(1) C(2) CH(3) C(4) CH3Ar CH3C C CH CH2 CH2 CH2 CH3 CH2 CDCl3 77.16 175.99 20.81 207.07 30.92 116.43 1.89 128.37 69.15 31.25 49.45 72.87 26.99 151.55 135.87 125.55 128.27 21.20 30.33 34.25 77.36 26.94 43.50 53.52 15.20 65.91 (CD3)2CO (CD3)2SO 29.84 206.26 172.31 20.51 205.87 30.60 117.60 1.12 129.15 68.13 30.72 49.35 72.81 27.24 152.51 138.19 129.05 126.03 21.31 31.61 35.00 79.19 27.51 45.25 54.95 15.78 66.12 39.52 171.93 20.95 206.31 30.56 117.91 1.03 128.30 66.88 30.38 48.70 72.04 26.79 151.47 139.12 127.97 124.85 20.97 31.25 34.33 79.16 26.33 45.02 54.84 15.12 62.05 C6D6 CD3CN CD3OD 128.06 175.82 20.37 204.43 30.14 116.02 0.20 128.62 68.19 30.47 49.19 72.40 27.09 152.05 136.08 128.52 125.83 21.40 31.34 34.35 77.79 27.23 43.59 53.46 15.46 65.94 1.32 118.26 173.21 20.73 207.43 30.91 118.26 1.79 129.32 68.74 30.68 49.52 73.17 27.28 152.42 138.13 129.61 126.38 21.23 31.50 35.05 79.17 27.63 45.54 55.32 15.63 66.32 49.00 175.11 20.56 209.67 30.67 118.06 0.85 129.34 69.40 30.91 49.66 74.32 27.22 152.85 139.09 129.49 126.11 21.38 31.15 35.36 79.44 27.96 45.11 54.78 15.46 66.88 D2O 177.21 21.03 215.94 30.89 119.68 1.47 70.36 30.29 49.37 75.62 26.60 14.77 66.42 NMRTables CChemicalShiftsforCommonContaminantsinDeuteratedSolvents(continued) 13 a diglyme 1,2-dimethoxyethane dimethylacetamide dimethylformamide dimethylsulfoxide dioxane ethanol ethylacetate ethylmethylketone ethyleneglycol ”grease” n-hexane HMPAb methanol nitromethane n-pentane i-propanol pyridine siliconegrease tetrahydrofuran toluene triethylamine CDCl3 (CD3)2CO (CD3)2SO C6D6 CD3CN CD3OD D2O CH3 CH2 CH2 CH3 CH2 CH3 CO NCH3 NCH3 CH CH3 CH3 CH3 CH2 CH3 CH2 CH3CO CO CH2 CH3 CH3CO CO CH2CH3 CH2CH3 CH2 CH2 CH3 CH2(2) CH2(3) CH3 CH3 CH3 CH3 CH2(2) CH2(3) CH3 CH CH(2) CH(3) CH(4) CH3 CH2 CH2O CH3 C(i) CH(o) CH(m) CH(p) CH3 CH2 59.01 70.51 71.90 59.08 71.84 21.53 171.07 35.28 38.13 162.62 36.50 31.45 40.76 67.14 18.41 58.28 21.04 171.36 60.49 14.19 29.49 209.56 36.89 7.86 63.79 29.76 14.14 22.70 31.64 36.87 50.41 62.50 14.08 22.38 34.16 25.14 64.50 149.90 123.75 135.96 1.04 25.62 67.97 21.46 137.89 129.07 128.26 125.33 11.61 46.25 58.77 57.98 71.03 69.54 72.63 71.25 58.45 58.01 72.47 17.07 21.51 21.29 170.61 169.54 34.89 37.38 37.92 34.42 162.79 162.29 36.15 35.73 31.03 30.73 41.23 40.45 67.60 66.36 18.89 18.51 57.72 56.07 20.83 20.68 170.96 170.31 60.56 59.74 14.50 14.40 29.30 29.26 208.30 208.72 36.75 35.83 8.03 7.61 64.26 62.76 30.73 29.20 14.34 13.88 23.28 22.05 32.30 30.95 37.04 36.42 49.77 48.59 63.21 63.28 14.29 13.28 22.98 21.70 34.83 33.48 25.67 25.43 63.85 64.92 150.67 149.58 124.57 123.84 136.56 136.05 1.40 26.15 25.14 68.07 67.03 21.46 20.99 138.48 137.35 129.76 128.88 129.03 128.18 126.12 125.29 12.49 11.74 47.07 45.74 58.66 70.87 72.35 58.68 72.21 21.16 169.95 34.67 37.03 162.13 35.25 30.72 40.03 67.16 18.72 57.86 20.56 170.44 60.21 14.19 28.56 206.55 36.36 7.91 64.34 30.21 14.32 23.04 31.96 36.88 49.97 61.16 14.25 22.72 34.45 25.18 64.23 150.27 123.58 135.28 1.38 25.72 67.80 21.10 137.91 129.33 128.56 125.68 12.35 46.77 58.90 70.99 72.63 58.89 72.47 21.76 171.31 35.17 38.26 163.31 36.57 31.32 41.31 67.72 18.80 57.96 21.16 171.68 60.98 14.54 29.60 209.88 37.09 8.14 64.22 30.86 14.43 23.40 32.36 37.10 49.90 63.66 14.37 23.08 34.89 25.55 64.30 150.76 127.76 136.89 26.27 68.33 21.50 138.90 129.94 129.23 126.28 12.38 47.10 59.06 71.33 72.92 59.06 72.72 21.32 173.32 35.50 38.43 164.73 36.89 31.61 40.45 68.11 18.40 58.26 20.88 172.89 61.50 14.49 29.39 212.16 37.34 8.09 64.30 31.29 14.45 23.68 32.73 37.00 49.86 63.08 14.39 23.38 35.30 25.27 64.71 150.07 125.53 138.35 2.10 26.48 68.83 21.50 138.85 129.91 129.20 126.29 11.09 46.96 58.67c 70.05c 71.63c 58.67c 71.49c 21.09c 174.57c 35.03c 38.76c 165.53c 37.54c 32.03c 39.39c 67.19c 17.47c 58.05c 21.15c 175.26c 62.32c 13.92c 29.49c 218.43c 37.27c 7.87c 63.17c 36.46c 49.50c 63.22c 24.38c 64.88c 149.18c 125.12c 138.27c 25.67c 68.68c 9.07c 47.19c SeefootnotesforTable1. b2JPC=3Hz. cReferencematerial;seetext. Reprinted with permission from J. Org. Chem. 1997, 62, 7512-7515 © 1997 American Chemical Society 35 NMRFormulae Quantity Formula Definitions(SIunits) (boldface=vectors) (seeSIsectionforconstantsandunits) MagneticField MagneticForce B=µoH F=Qν×B B=magn.fluxdensity,magn.induction(T) H=magn.fieldstrength(Am–1) µo=permeabilityofvacuum(4�×10–7Hm–1) Q=elec.charge(C);ν=velocity(m/s) NuclearSpin SpinAngularMom. Magn.Moment I ħ mI µI=γ Iħ II=gIβNI γ=magnetogyricratio(rads–1T–1);ħ=h/2� βN=μB(nuclearmagneton);gI=nucleargfactor mI=quantumno.(-I,-I+1,...+I) ZeemanInteraction LarmorFreq. NutationVector H=-µI·B0,E=-mIγ Iħ B0 ω0=γ I B0,ν0=γ– IB0 ω=– γ IB ωinrads–1,νinHz(∆m I=±1),γ–=γ/2� (clockwiseprecessioninlabframeforγ>0) BoltzmannPop.Diff. Equil.Magn. ∆N/N~γ Iħ/2kT(∆mI=±1) M0=B0[Nγ I2ħ2I(I+1)/3kT] N=numberofnucleiwithspinI T=temperature(K) RotatingFrame(r.f.) andresidualfield γ∆B0=γB0+ωr.f. Ω=–γ ∆B0=ω0-ωr.f. ωr.f.=rot.framevector(detectorfreq.)in directionω0(-zaxisforγ>0) ∆B0=residualfieldinr.f. Ω=precessionfreq.inr.f.(clockwiseinr.f. forω0>ωr.f.) EffectiveRFField AmplitudeandTilt Nutation ω1=–γ B1,Beff=B1+∆B0 Beff=[B12+∆B02]1/2,tanθ=∆B0/B1 βeff(inrad)=–γBeffτp –γ Beff(inHz)=1/(4τ90) B1=RFfieldvectorinxyplane;nutationisccw aroundωeff=–γBeff;θ=tiltanglebetweenBeff andxy-plane;for∆B0/B1<0.1:θ<6°,Beff≈B1 τp=RFpulsewidth(s);τ90=90°pulse Optimumflipangle cosβopt=exp(-TR/T1) TR=pulserepetitiontime Relaxationrates spin-lattice:R1=1/T1 spin-spin:R2=1/T2=π∆νo ∆νo=naturalLorentzianlinewidthathalf-height BulkSusceptibility Correction forcylindricalsampleswithexternal ref.incoaxialcapillary δcorr=δobs+C(χref –χsample) C=+2�/3(tubeperpendiculartoB0) C=–4�/3(tubeparalleltoB0) Spin-echoamplitude M(2τ)= inconstantB0gradient M0exp[-2τ/T2-(2/3)(γG)2Dτ 3] 90-τ-180-τHahnechowithgradientG D=diffusioncoeff.ingradientdirection Spin-echoattenuation inPFG-SEexperiment In(Secho/S0)=-bD b=(γδG)2(∆-δ/3) G=B0gradientpulseamplitude(T/m) δ=pulsewidth;∆=pulsespacing RotationalCorrelation Time Stokes-EinsteinRelation τc=(4�ηr3)/(3kT) τc=rot.correlationtimeforisotropictumbling η=viscosity;r=molecularradius(sphere) NuclearOberhauser Enhancement MS{I}/MS(0)=1+0.5(γ I /γ S)(R1IS/R1S) (extremenarrowing;ωSτC<<1) enhancementofspinSduetocontinuous irradiationofspinI;R1IS=dipolarrelaxationofS viaI;R1S=relaxationofSviaallmechanisms PolarizationTransfer MS{PT}/MS(0)=γ I /γ S PTfromItoSviaJIS LorentzianLineshape a(ω)=R2/[R2 +∆ω ] d(ω)=∆ω/[R22+∆ω2] a(ω),d(ω)=absorption,dispersionsignals ∆ω=ω-Ω 36 2 2 NMRFormulae NMRRelaxation Mechanisms(isotropictumbling,SIunits) Remarks IntramolecularHeteronuclearDipole-Dipole SpinIrelaxedbySpinS R1I=EISrIS-6[(1/12)J0(ωI-ωS)+(3/2)J1(ωI)+(3/4)J2(ωI+ωS)] R2I=EISrIS-6[(1/6)J0(0)+(1/24)J0(ωI-ωS)+(3/4)J1(ωI)+ (3/2)J1(ωS)+(3/8)J2(ωI+ωS)] whereEIS=(µ0 /4�)2(γ Iγ Sħ)2S(S+1) Extremenarrowing:R1I=(4/3)EISrIS-6τc(ωτc<<1) ForseveralspinsS:use∑rIS-6 NB:T1I=1/R1IonlywhenSissaturated Factor(µ0/4π)=10-7isrequired forconversionfromcgs-Gaussunitsto MKSA(SI)units. SpectralDensitiesforrandom isotropicrotation Jq(ω)=Cq[τc /(1+ω2τc2)] (q=0,1,2) C0=24/15;C1=4/15;C2=16/15 extremenarrowing:Jq(ω)=Cqτc IntramolecularHomonuclearDipole-Dipole SpinIkrelaxedbySpinI1 R1I=EIrkl-6(3/2)[J1(ωI)+J2(2ωI)] R1pI=EIrkl-6[(3/8)J0(ω1)+(15/4)J1(ωI)+(3/8)J2(2ωI)] R2I=EIrkl-6[(3/8)J0(0)+(15/4)J1(ωI)+(3/8)J2(2ωI)] whereEI=(µ0 /4�)2γ I4ħ2I(I+1) Extremenarrowing:R1I=R2I=2EIrkl-6τc(ωτc<<1) ForseveralspinsI:use∑rkl-6 IntermolecularHeteronuclearDipole-Dipole SpinIonmol.ArelaxedbySpinSonmol.B(ωτC<<1) R1I=16�cSEIS/(27rISDtrans) (pairdistributionfunction=stepfunction) IntermolecularHomonuclearDipole-Dipole SpinIonmol.ArelaxedbySpinIonmol.B(ωτC<<1) R1I=8�cIEI/(9rIIDtrans) alsofoundintheliteratureis: R1I=(4π/3)cIEI(τ/rII3)[1+(2rII2/5Dtransτ)] Spherical Harmonics Sphericalharmonicsupto rank2expressedinpolar andorthogonalCartesian coordinates Y0,0 = Y1,0 = Y1,±1 = Y2,0 = Y2,±1 = Y2,±2 = EIS=(µ0 /4�)2(γ Iγ Sħ)2S(S+1) cS=conc.ofspinsS rIS=distanceofclosestapproach Dtrans=(DA+DB)/2 EI=(µ0/4�)2γ I4ħ2I(I+1) cI=conc.ofspinsI rII=distanceofclosestapproach τ=mol.jumptime 1 4 3 4 cos 3 ±i 8 sin e 5 2 16 (3cos –1 15 ±i 8 cos sin e 15 32 sin2 e±2i = = = = = 3 4 z r 3 x±iy 8 r 5 2z2 – x2 – y2 r2 16 15 (x±iy)z 8 r2 15 (x±iy)2 32 r2 37 NMRFormulae Mechanisms(isotropictumbling,SIunits) Remarks ChemicalShiftAnisotropy(CSA) moleculartumblingmodulatestheinteractionofthechem. shifttensorwiththeB0field. R1=(2/5)ECSA[τc/(1+ω2τc2)] R2=(1/90)ECSA{8τc+[6τc+(1+ω2τc2)]} predominantrelaxationmech.fornonprotonatedXnuclei ECSA=γ 2B02∆σ2 ∆σ=σ┴-σ║(inppm) (assumingaxialsymmetryoftensor) QuadrupoleRelaxation(I>1/2) R1=R2=(3/40)CI[1+η2/3]CQF2τc(ωτc<<1) CI=(2I+3)/[I2(2I -1)] CQF=e2Q qzz/ħ=quadrupolar couplinginHz;η=asymmetryparam. Spin-RotationInteraction(SR) Relaxationarisesfromtheinteractionofthenuclearspin withmagneticfieldsgeneratedbytherotationofa molecularmagneticmomentmodulatedbymolecular collisions: 1 ( T) 1SR = 2I ikT 2 C effJ 3ħ2 Ii = momentofinertiaofthemolecule Ceff = effectivespin-rotationalcouplingconstant τJ = angularmomentumcorrelationtime Ii 6kT Withτc·τJ= ,wecanintroducethereorientational correlationtimeandweobtain: 1 () T 1SR = I 2i 2 1 C eff· c 9ħ2 ScalarCoupling(SC) ThisrelaxationmechanismcanoccurifthenucleusIin questionisscalarcoupled(withcouplingconstantJ) toasecondspin(S>½)andthecouplingismodulated byeitherchemicalexchange(SCrelaxationofthe firstkind)ortherelaxationofspinS,e.g.ifS>½, (SCrelaxationofthesecondkind).Inthiscasespin splittingsdisappearandsinglelinesareobserved. 1 () T = SC 82J 2S(S+1) 1+(I-S)22SC 3 1 () T = 42J 2S(S+1) SC SC+ 3 1+(I-S)22SC 1SC 2SC [] [] τSC = τe,ifexchangetimeτeT1ofeitherspin(firstkind) τSC = T SI(therelaxationtimeofspinS)ifT S1τe,1/2�J (secondkind) ωIandωSaretheresonanceofIandSatthemagnetic 1 fieldinwhichismeasured. () T 1,2SC 38