The tri––hydrido–bis[(5–C5Me5)aluminium(III)] Theoretical Study, The
Assets of Sandwiched M2H3 (M of 13th group elements) stability.
Abdeladim Guermoune,a Al Mokhtar Lamsabhi,a Driss Cherqaoui,a Abdellah Jarid,*a Hafid
Ananea, and Gabriel Merino.b
a
Département de Chimie, Faculté des Sciences Semlalia, Université Cadi Ayyad. B.P. 2390
Marrakech, Morocco.
b
Facultad de Química. Universidad de Guanjuato, Noria Alta s/n CO 36050,Guanajuato Gto. México
Supplementary Material
Axial view of [Cp*Al(–H) 3AlCp*]n (n=+1,0,-1).
[Cp*Al(–H3)AlCp*]+
[Cp*Al(–H3)AlCp*]
[Cp*Al(–H3)AlCp*]–
Axial view of [Cp*Al(–H3)AlCp*]n (n=+1,0,-1) complexes, no eclipsed or staggered
conformation is preferred for the cationic and neutral complex, but for anionic complex
the eclipsed form is adopted.
[CpAl(–H3)AlCp]+
[CpAl(–H3)AlCp]
[CpAl(–H3)AlCp]–
A small imaginary frequencies (28.8 and 13.0 Hz) was found for neutral [Cp*Al(–
H3)AlCp*] complex corresponding to rotation of hydrogen’s and Cp ligand around AlAl axis. For neutral [CpAl(–H3)AlCp] no imaginary frequencies was found, but the
conformation was clearly shown to be staggered for both neutral and anionic
complexes.
Fluxional Phenomenon.
S1
S2
S3
The optimised Structures of CpAlH2 using B3LYP/6-311+G** method: S1 (H2Al(η2–
Cp)) minimum , S2 (H2Al(η5–Cp)) and S3 (H2Al(η3–Cp)) transition state linking S1
with himself in direct and reverse path way. The transition state S2 where the hapticity
is η5 ensures easily the permutation between all carbons of the ring with only 2,24
Kcal/mol activation energy. For S3, this transition state which has η3 hapticity implies
the neighbour carbon of the coordinated one S1 leading to a new equivalent form. The
repetition of this process induce an equivalence between all carbons of the ring and
only with 3,48 Kcal/mol activation barrier. These changes occur rapidly (fluxionality
phenomenon) and all carbons atoms are equivalently bound to the metal, however the
complex adopts the 5 hapticity.
Tableau : Energy E (hartree) of S1, S2 et S3 and selective geometrical parameters.
Structures
S1
S2
S3
E*(Kcal/mol)
d(C-Al)
0.00
3.48
2.24
2.141
2.142
2.756
2.757
3.074
2.283
2.329
2.327
2.320
2.319
2.102
2.357
2.357
2.788
2.788
The energetic values is done above S1 : -437.2217968 u.a at B3LYP/6-311+G** level of theory.
Cartesians coordination’s of reported structures.
[Cp*Al(–H3)AlCp*]+
13
13
1
1
1
6
6
6
6
6
6
6
6
6
6
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
6
1
1
1
-1.182744
1.182491
0.001772
-0.005528
0.002987
-2.990356
-2.980617
-2.982394
-2.985366
-2.996917
2.996715
2.977883
2.987453
2.978989
2.992786
-3.056337
-4.098362
-2.532796
-2.627471
-3.050641
-4.090422
-2.650497
-2.501576
-3.058542
-4.098228
-2.503875
-2.666327
-3.066099
-4.105348
-2.675438
-2.508338
-3.063569
-4.108537
-2.615013
-2.565067
3.078446
4.125450
2.576879
2.639945
3.067346
4.110523
2.548124
2.636266
3.048609
4.088884
2.645256
2.503247
3.040039
4.077094
2.481762
2.643835
3.062037
4.103019
2.653086
2.521208
-0.001688
0.004237
-0.090310
-1.074748
1.169665
0.137674
1.201202
-1.112758
0.608438
-0.818176
-0.256075
-1.220683
1.057168
-0.502885
0.901436
0.293193
0.272119
-0.511979
1.239789
2.673861
3.015384
2.913826
3.263679
1.365728
1.613899
2.305244
0.784535
-1.833068
-2.127621
-1.440091
-2.740156
-2.481991
-2.766326
-3.243858
-2.523821
2.361076
2.654924
3.171862
2.293508
-0.557028
-0.572125
0.195158
-1.530185
-2.715102
-3.052053
-3.049759
-3.232060
-1.129580
-1.356411
-2.066804
-0.467450
2.021286
2.318800
1.731569
2.906375
0.000798
0.002421
1.297140
-0.726297
-0.567420
1.218705
0.254300
0.504700
-1.061545
-0.904976
1.194940
0.131232
0.606183
-1.120860
-0.826249
2.711363
3.045915
3.230113
3.043598
0.547909
0.527069
1.534195
-0.188800
-2.357983
-2.593988
-2.314881
-3.193851
-2.010580
-2.187621
-2.950313
-1.769792
1.121410
1.281011
0.481484
2.091610
1.350070
1.475695
0.818362
2.347128
2.664893
2.996238
3.261598
2.904676
0.281079
0.231228
1.238077
-0.510984
-2.485656
-2.752552
-2.529906
-3.256987
-1.825247
-1.986612
-2.794235
-1.484882
1.250649
-1.250620
0.000869
0.001453
-0.015014
-0.011098
-0.773412
1.279355
-0.004332
-0.004553
1.049334
0.127716
[Cp*Al(–H3)AlCp*]
13
13
1
1
1
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
-0.001451
3.235660
3.235657
3.214973
3.235476
3.220161
-3.213165
-3.217292
-3.232062
-3.229464
-3.250353
3.280163
3.300842
3.247301
3.282956
3.248093
-3.239404
-3.239817
-3.285280
-3.285033
-3.309730
4.314133
2.805709
2.770258
-4.264906
-2.669186
-2.819495
2.773470
4.338155
2.857646
2.674131
2.834243
4.273684
-2.677333
-4.265680
-2.808113
-2.861778
-2.731957
-4.318315
2.728043
2.858451
4.315043
2.614785
4.264244
2.901326
-2.746373
-2.848822
-4.319504
-2.843161
-4.347086
-2.800942
-0.545773
-0.623803
-1.181620
0.798615
-0.100811
1.121597
0.005013
1.158072
-1.154706
0.713352
-0.715700
-1.399928
-2.643801
1.793909
-0.243018
2.511818
-0.003654
2.590634
-2.579206
1.600163
-1.598945
-1.605375
-0.854709
-2.361984
-0.093096
-0.840762
0.913605
-2.865080
-2.975089
-3.264189
2.693426
1.377812
2.111383
3.238589
2.974760
2.707555
-3.269153
-2.714009
-2.895871
-1.120415
0.626959
-0.353266
3.197115
2.922903
2.531400
2.537677
1.116081
1.860083
-2.569834
-1.787542
-1.147579
-1.189597
1.039281
-0.276584
0.915621
-1.214602
-0.479213
1.219775
0.378322
0.379845
-0.981221
-0.978058
2.324909
-0.620490
2.041983
-2.709910
-1.049527
2.723056
0.831047
0.856527
-2.194161
-2.192244
2.625446
3.143708
2.236089
3.100152
3.133515
3.141329
-1.551653
-0.748410
0.161788
1.803238
2.963532
2.260509
0.154361
0.873114
1.827272
0.123305
1.789123
1.042105
-3.051028
-3.215282
-3.062530
-0.479781
-1.038519
-2.084585
-2.035764
-3.070820
-2.447951
-2.010882
-2.492364
-3.047082
0.155964
0.156013
1.471370
-0.491743
-0.491743
1.175963
0.344675
0.344675
-1.289994
1.289696
-0.000512
-0.000397
-0.000397
-3.682719
-3.593950
-3.593950
0.000000
0.000000
0.000000
-1.132841
1.132841
0.000000
1.150609
-1.150609
[Cp*Al(–H3)AlCp*]–
13
13
1
1
1
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
-1.004009
-1.004009
1.175937
0.344659
0.344659
-1.004009
-1.004009
2.669223
0.794330
0.794330
-2.207176
-2.207176
2.669185
0.794313
0.794313
-2.207183
-2.207183
2.963167
3.129462
3.129462
2.963065
3.129460
3.129460
0.180024
0.738409
1.830205
0.180024
1.830205
0.738409
0.180034
0.738356
1.830203
0.180034
1.830203
0.738356
-2.004682
-3.058970
-2.534127
-2.004682
-2.534127
-3.058970
-2.004655
-3.058935
-2.534228
-2.004655
-2.534228
-3.058935
[CpAl(–H3)AlCp]+
Al,0,1.1765241011,-0.0000615107,0.007030408
Al,0,-1.174839617,-0.0086830192,-0.0028519493
H,0,0.004107302,0.2052920078,1.2799753462
H,0,0.0013454506,0.9959784162,-0.8185287513
H,0,-0.0027551056,-1.2168202182,-0.4533444006
C,0,3.0102285369,-0.197338904,1.1981483939
C,0,3.0021068825,-1.1970419768,0.1848766561
C,0,2.9996291169,1.0808423504,0.5597576331
C,0,2.9928643009,-0.5387522761,-1.0852463295
C,0,3.0025218451,0.8665737291,-0.850550819
H,0,3.0074116971,-0.3732355744,2.263931152
H,0,2.9991514288,-2.2652792307,0.3450684542
-3.460280
-3.460280
3.682852
3.594027
3.594027
3.460248
3.460248
-3.856668
-3.678986
-3.678986
-3.371863
-3.371863
3.856915
3.679122
3.679122
3.371809
3.371809
-4.916157
-3.395200
-3.395200
4.916423
3.395481
3.395481
-3.053103
-4.705388
-3.347633
-3.053103
-3.347633
-4.705388
3.053234
4.705532
3.347812
3.053234
3.347812
4.705532
-2.765459
-2.913744
-4.361192
-2.765459
-4.361192
-2.913744
2.765496
2.913577
4.361139
2.765496
4.361139
2.913577
0.711281
-0.711281
0.000000
-1.150605
1.150605
-0.711281
0.711281
0.000000
2.582938
-2.582938
1.608712
-1.608712
0.000000
-2.582932
2.582932
-1.608705
1.608705
0.000000
-0.878858
0.878858
0.000000
0.878859
-0.878859
3.238103
2.973947
2.702064
-3.238103
-2.702064
-2.973947
-3.238119
-2.973922
-2.702067
3.238119
2.702067
2.973922
2.497596
1.098484
1.959480
-2.497596
-1.959480
-1.098484
-2.497647
-1.098504
-1.959391
2.497647
1.959391
1.098504
H,0,3.0024532478,2.0394853565,1.0574352674
H,0,2.9880913769,-1.0227157651,-2.0508790103
H,0,2.9894347895,1.6360963905,-1.6085162361
C,0,-2.9985106937,-0.170047781,-1.2048684072
C,0,-3.0115028225,-1.19545224,-0.2119096747
C,0,-2.9985598013,1.0904696233,-0.5336374866
C,0,-2.9982653217,-0.571930968,1.0684020274
C,0,-2.9913426579,0.8448220658,0.8688175477
H,0,-3.0024250889,-0.3205388275,-2.2744661769
H,0,-3.0085680091,-2.2592531001,-0.3995506927
H,0,-2.9855026236,2.0608852646,-1.0079263452
H,0,-2.9975453628,-1.0780275774,2.0226611994
H,0,-2.9827909718,1.5947337648,1.6461711939
[CpAl(–H3)AlCp]
13
13
1
1
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
1.239888
-1.239888
0.002622
0.000037
-0.002658
3.256022
3.230894
3.245366
3.221270
3.266335
3.263957
3.259988
3.244713
3.275159
3.270302
-3.266295
-3.263882
-3.256062
-3.230970
-3.275094
-3.270180
-3.245432
-3.221393
-3.259988
-3.244714
-0.001923
-0.002143
-1.027723
-0.175089
1.196193
-0.875873
-1.660788
0.518138
0.981479
-1.059438
-2.007534
1.198828
2.269888
0.224640
0.422894
0.870397
1.647815
1.065815
2.018938
-0.528920
-1.001010
-0.209196
-0.397961
-1.195873
-2.265359
0.015073
0.015114
-0.775178
1.299971
-0.475645
-0.835975
-1.577459
-1.098002
-2.073395
0.571728
1.089132
0.150203
0.288511
1.180234
2.241942
0.831836
1.581646
-0.574270
-1.081666
1.078925
2.050346
-1.195781
-2.259005
-0.172147
-0.322143
-1.278648
1.278231
-0.002665
-0.001964
0.003587
-3.635204
-3.608069
-3.627797
-3.600682
-3.653403
-3.649528
-3.646404
-3.632265
-3.663152
-3.661549
3.652839
3.647518
3.633594
3.604438
-0.010024
-0.014336
-0.572456
-0.755939
1.289215
-0.404860
-0.772645
0.955337
1.809056
-1.199756
-2.280756
1.001195
1.896274
-0.329805
-0.630578
0.405646
0.764344
1.209902
2.290711
-0.014019
-0.014705
1.165583
-1.090338
-0.121413
1.139031
2.155736
0.745938
1.409463
-0.032895
-0.068166
-0.670346
-1.277312
-1.150998
-2.189874
-1.130675
-2.151041
0.034799
0.060398
[CpAl(–H3)AlCp]–
13
13
1
1
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
6
1
3.664628
3.664771
3.627824
3.599884
3.648097
3.635815
[Cp*AlH(–H)HAlCp*]+ (2)
Al,0,-0.5502018408,0.0172533711,-1.5881267281
Al,0,-0.4734269449,-0.048835944,1.5943885262
H,0,0.215097534,0.0091918528,-0.0119982094
H,0,-1.771766192,0.9554499616,-1.2843972226
C,0,-0.3308641201,-0.0223074243,-3.8276945289
C,0,0.9504990435,-0.0341022942,-3.1616660514
C,0,-1.0525009765,-1.175011843,-3.4215700331
C,0,1.0303517067,-1.2428175348,-2.3835811186
C,0,-0.2270551581,-1.9284286482,-2.5020948853
H,0,-1.6290296758,-1.0847757209,1.3545454133
C,0,-0.1959048991,1.9142437733,2.4584895057
C,0,-1.0311871677,1.1830092367,3.3877998537
C,0,1.0721637655,1.2362652802,2.3871725155
C,0,-0.3026293878,0.0582527442,3.8511515434
C,0,0.9882757395,0.0561019113,3.2082875675
C,0,-0.7983428889,-0.9830842767,4.8168556374
H,0,-1.2427954181,-1.8500737084,4.315713019
H,0,0.0159255195,-1.3487654496,5.4454840221
H,0,-1.5591461447,-0.5664729778,5.4784734745
C,0,-2.4254283018,1.5585295645,3.8053023291
H,0,-3.0513461182,0.6794804173,3.9692699932
H,0,-2.4030037117,2.1267995775,4.7412570759
H,0,-2.9203674654,2.1838504047,3.0605237413
C,0,-0.510567373,3.2517151502,1.8437992917
H,0,-1.5823593786,3.3894860499,1.6930583111
H,0,-0.1676063935,4.058968789,2.4991474886
H,0,-0.0187748254,3.3891142618,0.8784931099
C,0,2.2825376421,1.712701537,1.6404362335
H,0,2.0158391163,2.2526911005,0.7293531543
H,0,2.8646195606,2.4007941528,2.2629602335
H,0,2.9448463948,0.8888866186,1.3670672775
C,0,2.1134695328,-0.8995801917,3.5063656792
H,0,2.8275260728,-0.9625487874,2.683110466
H,0,2.6682990159,-0.5660790352,4.3896766295
H,0,1.7499380127,-1.9079570387,3.7117219518
C,0,-0.5593038606,-3.2849849717,-1.940415986
H,0,-0.26139898,-4.0679821551,-2.6453885079
H,0,-0.0428198314,-3.4814322284,-0.9993966227
H,0,-1.6294144819,-3.4013182169,-1.7618053963
C,0,-2.4274302466,-1.5726442329,-3.8781796527
H,0,-2.3617060138,-2.2546721214,-4.7324254507
H,0,-2.9882962276,-2.0882516304,-3.0960874203
H,0,-3.0159105637,-0.7106442838,-4.195637787
C,0,-0.8098836175,1.03084783,-4.7852318507
H,0,-0.5749678026,0.7450239772,-5.8158425842
H,0,-1.8901540464,1.1753628252,-4.7262027561
H,0,-0.3357459136,1.9967907707,-4.601880453
C,0,2.0907753968,0.9198287076,-3.3987676808
H,0,2.7157506702,0.5621290297,-4.2238134304
H,0,1.7427680509,1.9183833312,-3.668073445
H,0,2.7368456253,1.0133213952,-2.5233725774
C,0,2.2369733976,-1.7039112242,-1.6207919279
H,0,2.9948143495,-2.0908452519,-2.3101466801
-0.951732
-1.811108
0.350936
0.660231
-0.985858
-1.875707
-0.724778
-1.381439
1.160142
2.196177
0.689955
1.304598
H,0,2.7039206157,-0.8935020074,-1.0542853179
H,0,1.9939034995,-2.507569015,-0.9245035227
[CpAlH(–H)HAlCp]+ (2)
Al,0,1.5918589432,-0.3046882384,-0.4938339041
Al,0,-1.5657126704,-0.6367867804,0.1179938071
H,0,-0.0040462739,0.1449698223,0.0579763402
H,0,1.2179833849,-1.1954212679,-1.7221931934
C,0,3.8126653308,0.1604006574,-0.7467657538
C,0,3.0820940308,1.2957172151,-0.2765624807
C,0,3.673677898,-0.8763256147,0.1954368173
C,0,2.5270878102,0.9621267219,0.9959774115
C,0,2.8575781794,-0.3986028107,1.2729514466
H,0,-1.1261662291,-2.1091306172,0.4027290788
H,0,4.331152323,0.0944064021,-1.6918894388
H,0,3.0174686786,2.2582041166,-0.7633402131
H,0,4.0766712584,-1.874749194,0.1084210693
H,0,1.9422795527,1.6160934459,1.6256644111
H,0,2.601909888,-0.9458606652,2.1688229561
C,0,-2.8591733281,0.4502771482,-1.2523172532
C,0,-3.6306766993,-0.6760969915,-0.81487675
C,0,-2.588837378,1.2608109954,-0.1088683209
C,0,-3.8008972817,-0.5803931611,0.5792964676
C,0,-3.1345627547,0.6001835063,1.0332475708
H,0,-2.5949078942,0.6826888655,-2.2738829479
H,0,-3.9837586293,-1.4781839616,-1.4463940607
H,0,-2.0481442656,2.1955902349,-0.1045866649
H,0,-4.2973926537,-1.3032961839,1.2096509643
H,0,-3.10668553,0.9652782487,2.0498280285
[Cp*AlH2]
Al,0,0.0503467138,-0.0185913972,1.6185446636
C,0,-0.8471323622,-0.8691421542,-0.3712620895
C,0,-1.1091923819,0.5182603622,-0.3662634465
C,0,0.5808007751,-1.0584675304,-0.30429963
C,0,0.1472528993,1.2133504211,-0.2704031439
C,0,1.1917430735,0.2317257297,-0.3025975994
C,0,-1.8938860909,-1.9453259207,-0.4235778634
H,0,-2.3274664894,-2.022238212,-1.4272224282
H,0,-1.4820166521,-2.9249031089,-0.1738031268
H,0,-2.7150134081,-1.7436582176,0.2706005587
C,0,-2.4793612781,1.1312514859,-0.3560944683
H,0,-3.0708259334,0.7840143309,-1.2091093015
H,0,-3.0330089203,0.8674760721,0.552910997
H,0,-2.4355516714,2.2201349425,-0.4118144575
C,0,1.3164007667,-2.3684164188,-0.3978759407
H,0,1.5166649831,-2.6297987138,-1.4434292591
H,0,2.2787582895,-2.3263135811,0.1169331464
H,0,0.7462521606,-3.1919154127,0.0377752971
C,0,0.3369298397,2.7070796203,-0.3331559287
H,0,0.400952614,3.0487665861,-1.3724322769
H,0,-0.4915846415,3.2424794804,0.1350123749
H,0,1.2530287699,3.0226356957,0.1700943529
C,0,2.6696829865,0.4898412722,-0.2796887134
H,0,3.1338362656,0.2018662017,-1.2293070508
H,0,2.8905423815,1.5456314423,-0.1153392424
H,0,3.1670254629,-0.0745576657,0.5154649774
H,0,1.3541533018,0.003218465,2.5432935024
H,0,-1.3196831594,-0.0820913442,2.4306042516
[Cp*Al]
Al,0,-0.0016350477,-0.000823691,-1.765561046
C,0,-0.7177316895,-0.9786358627,0.2583158039
C,0,-1.152902564,0.3807028966,0.2585466659
C,0,0.7097853394,-0.985029887,0.2555513214
C,0,0.0057258409,1.2145868563,0.2552153967
C,0,1.1573974179,0.370469657,0.252625288
C,0,-1.6048583353,-2.1905853524,0.3314995807
C,0,-2.5791709445,0.8504713422,0.3336423493
C,0,1.5867781521,-2.2045188822,0.3287350467
C,0,0.0113289904,2.7165711742,0.3268955651
C,0,2.5870093412,0.8283145108,0.3320130825
H,0,-1.8068241662,-2.4670469155,1.37318177
H,0,-2.569847928,-2.0184404765,-0.1504580877
H,0,-1.1490401318,-3.0583532415,-0.1505590242
H,0,-2.9068793051,0.944102528,1.3758353972
H,0,-2.7104928622,1.8277528275,-0.1359510997
H,0,-3.2630403089,0.1555373414,-0.1589625649
H,0,1.7837622352,-2.4840946872,1.3705067398
H,0,1.1251743956,-3.0679798726,-0.1556554721
H,0,2.554258531,-2.039311498,-0.150521672
H,0,-0.0016711925,3.0592606818,1.3683883591
H,0,0.9003328162,3.1426437527,-0.1434105506
H,0,-0.8606967578,3.1507576054,-0.1675779953
H,0,2.9073419819,0.9332084994,1.3754361194
H,0,3.26824096,0.120824967,-0.1461423523
H,0,2.7304680598,1.7977677546,-0.1500565687
Protonated form b
C
C
C
C
C
C
H
H
H
C
H
H
H
C
H
H
H
C
H
H
H
C
H
H
H
H
Al
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0.88084
-0.57944
1.13361
-1.23282
-0.19103
1.87703
1.69589
2.90097
1.80259
-1.18869
-0.77476
-0.97687
-2.27068
2.45726
2.49362
2.64357
3.28111
-2.70327
-3.01993
-3.29242
-2.96595
-0.41542
-0.42838
-1.36791
0.37091
-0.20645
-0.00876
0.85409
1.08249
-0.49694
-0.12632
-1.2116
1.97177
2.64117
1.60689
2.58617
2.4504
3.05144
2.99443
2.41324
-1.18456
-2.1077
-1.4609
-0.54777
-0.37759
-1.23318
0.48737
-0.60537
-2.6249
-2.66589
-3.02499
-3.29989
-1.31425
-0.1186
Protonated form a
Al,0,-0.0000958539,-0.469314958,2.0963446786
-0.27238
-0.26921
-0.35568
-0.35473
-0.59742
-0.21787
0.62916
-0.15039
-1.12097
-0.2137
0.60168
-1.14011
-0.09403
-0.47912
0.10403
-1.52315
-0.15761
-0.47158
0.12968
-0.16767
-1.51084
-0.03006
1.06324
-0.38028
-0.37091
-1.69702
1.95044
C,0,0.742043462,-0.8383063064,-0.3873350859
C,0,-0.7419839248,-0.8382777971,-0.3872994101
C,0,1.195221811,0.4104143248,-0.0383549342
C,0,-1.1951097024,0.4104066259,-0.038083187
C,0,0.0000849995,1.3364591571,0.0934308642
C,0,1.5564902242,-2.0392386207,-0.7571126511
H,0,1.4147789714,-2.2753892024,-1.8169574327
H,0,2.6215048181,-1.8781038708,-0.5946770131
H,0,1.2536515628,-2.9286760575,-0.1966589257
C,0,-1.5565083701,-2.0390548697,-0.7573584627
H,0,-1.4139734913,-2.2755877924,-1.8170027116
H,0,-1.2544596547,-2.9284445675,-0.1963839794
H,0,-2.6215968872,-1.877485443,-0.5958493862
C,0,2.6065291747,0.9056385384,0.0157030657
H,0,2.8700328147,1.4027250447,-0.9249088839
H,0,2.7483093434,1.6385214122,0.8137557228
H,0,3.3211568645,0.0961455651,0.1655187075
C,0,-2.6064650997,0.905572773,0.0158907
H,0,-2.8706655332,1.4007584898,-0.9255280951
H,0,-3.3208759653,0.0962529339,0.1677380173
H,0,-2.7478385507,1.6399493013,0.8126244347
C,0,-0.0000865496,2.4466577181,-0.9973590643
H,0,-0.8835419369,3.0770463105,-0.8920975701
H,0,0.8833017462,3.0771512495,-0.8921402199
H,0,-0.0001063682,1.998725117,-1.9924362499
H,0,0.0002722194,1.8758767031,1.0597917561
Protonated form c
Al,0,0.0004999039,0.0000066325,1.5148552392
C,0,-1.2294453266,-0.0047474156,-0.2274269404
C,0,-0.3842609653,1.1680958738,-0.227602446
C,0,-0.3752278691,-1.1710296431,-0.2276014482
C,0,0.9924929672,0.7267308965,-0.2280289846
C,0,0.998074697,-0.719046176,-0.2280301818
C,0,-2.7290287557,-0.0105409783,-0.3398389654
H,0,-3.01625861,-0.011675589,-1.3960619691
H,0,-3.1720076719,-0.894927394,0.11924457
H,0,-3.1788240087,0.8704246434,0.1192020168
C,0,-0.854387226,2.5921275396,-0.3386239564
H,0,-0.9507548691,2.8639420651,-1.3944979298
H,0,-1.829780385,2.7398506572,0.1262143422
H,0,-0.1536047024,3.2931507548,0.1159532196
C,0,-0.8343469178,-2.5986461768,-0.3386384997
H,0,-0.9286323393,-2.8711762074,-1.3945139259
H,0,-0.1281640275,-3.2942458427,0.1159129384
H,0,-1.8085618794,-2.753904696,0.1262151455
C,0,2.2020005799,1.6134915076,-0.3381170936
H,0,2.4357448946,1.7837215978,-1.3937633618
H,0,2.0385573645,2.5890878555,0.1209180767
H,0,3.0831323524,1.1657872109,0.1227147504
C,0,2.214396186,-1.5964402599,-0.3380963449
H,0,2.4494595,-1.7648759006,-1.3937374643
H,0,3.092038802,-1.1419367585,0.1227378707
H,0,2.0584882076,-2.5732634652,0.1209509375
H,0,0.0010644043,-0.0000161605,3.0614218412
Protonated form e
Al,0,-0.5271830707,0.0000472597,1.7474555055
C,0,-0.8700137753,-0.7543115548,-0.3375074945
C,0,-0.8696182853,0.7548133935,-0.3374474945
H,0,-1.9651400192,0.0004328535,2.3593455055
H,0,0.8954177802,-0.0007244727,2.3799395055
C,0,0.4375034795,-1.1948783617,-0.3253374945
C,0,0.4381543829,1.1947455502,-0.3253254945
C,0,-2.1184468477,-1.5736466452,-0.5220924945
C,0,-2.1176891353,1.5747712638,-0.5218734945
C,0,1.3574668979,-0.0003146612,-0.4928254945
C,0,0.9329296624,-2.6019719878,-0.3680324945
C,0,0.934245169,2.6015908459,-0.3680094945
H,0,-2.9473846598,-1.2148901862,0.0899565055
H,0,-2.4366082211,-1.5154406374,-1.5682214945
H,0,-1.9523990952,-2.6245054334,-0.2864594945
H,0,-2.9462179776,1.2175975973,0.0916845055
H,0,-1.9505488189,2.6258622673,-0.2880634945
H,0,-2.4371301368,1.5151545897,-1.5675274945
C,0,2.7553718162,-0.0008151834,0.1307645055
H,0,1.7196353883,-2.770182821,0.3714635055
H,0,0.1373902165,-3.3274079615,-0.2016494945
H,0,1.3727271157,-2.8109905874,-1.3497644945
H,0,1.721364361,2.7692779194,0.3711525055
H,0,1.3736927333,2.8105693475,-1.3499084945
H,0,0.1391216523,3.3273758135,-0.2011344945
H,0,2.7168446877,-0.0013214952,1.2194445055
H,0,3.3159051221,-0.8785241648,-0.1946384945
H,0,3.315831706,0.8775309091,-0.1936494945
H,0,1.5014579001,-0.0003238697,-1.5927694945
Protonated form d
Al,0,-1.7939587745,-0.8355662775,0.0108599614
C,0,-0.0594434653,1.4444962852,0.0674848922
C,0,0.0541199803,0.4597914987,1.2147813881
C,0,-0.010887982,0.5685086762,-1.169083377
C,0,0.359465136,-0.7851624951,0.7115008161
C,0,0.3182631387,-0.7163101593,-0.7984595513
C,0,1.1558526168,2.4200870907,0.0788375271
C,0,0.0145146156,0.8869751011,2.6448765691
C,0,-0.127264438,1.1238859284,-2.5501217847
C,0,0.8249563379,-1.9992689308,1.4644897495
C,0,0.7390858832,-1.8557449843,-1.6829575719
H,0,-2.0684957691,-2.3736014,-0.0518601336
H,0,-2.7136926252,0.4205518115,0.0932970515
H,0,1.0940238453,3.0993739664,-0.7719681116
H,0,1.1419358138,3.0191757342,0.9898928775
H,0,2.1012139952,1.8762476035,0.0283753954
H,0,-0.7886430421,1.6053760919,2.8237322524
H,0,-0.110892382,0.0453721514,3.3261691777
H,0,0.9548637835,1.3834844213,2.9108280067
H,0,-0.9370767635,1.8537064055,-2.6188369891
H,0,0.7985087911,1.6446724564,-2.8207338907
H,0,-0.2918981286,0.3474383361,-3.2972517335
H,0,0.3762537602,-2.9203646976,1.0885298279
H,0,1.9099879556,-2.0975962986,1.3536237616
H,0,0.6086611555,-1.9228827346,2.5298840052
H,0,0.3095096072,-2.8083899966,-1.3682787772
H,0,0.4650514308,-1.6834601332,-2.7235857189
H,0,1.8283300206,-1.9608169589,-1.6409574396
H,0,-0.9681483189,2.0505267846,0.1198689972
Protonated form f
Al,0,0.3655668934,-0.1020109643,-2.2395622375
C,0,-0.6538883387,-0.8362658412,1.0206164639
C,0,0.6445536884,-0.9292571041,0.4082828112
H,0,1.3425058134,0.5155641458,-3.2977023519
H,0,-0.9534301148,-0.9336883459,-2.4010249971
C,0,-1.1077163996,0.4534542111,0.8858681926
C,0,0.9970497675,0.2744970252,-0.2597757131
C,0,-1.3373250843,-1.9903514097,1.6927449414
C,0,1.4981216469,-2.1435048321,0.5158225356
C,0,-0.0888067815,1.2947201407,0.167758132
C,0,-2.4137410597,1.0079017358,1.3362385334
C,0,2.4545669249,0.7448572453,-0.3443577991
H,0,-1.5646624182,-2.7855229824,0.9761796219
H,0,-0.7055360439,-2.425641498,2.4719385228
H,0,-2.2753622237,-1.6914943042,2.1578497468
H,0,0.9290754619,-3.0473059189,0.2787506757
H,0,2.389076579,-2.1009537277,-0.1094637043
H,0,1.826310309,-2.2581026554,1.5567781521
C,0,-0.6467162759,2.2232841407,-0.9307621217
H,0,-3.0828293075,1.1532280595,0.4790856956
H,0,-2.9224182481,0.3504680473,2.0396493512
H,0,-2.2860530672,1.9876206995,1.80504134
H,0,2.8269247645,1.0107091394,0.6498941791
H,0,3.1185401666,-0.0198383214,-0.752011025
H,0,2.5521685083,1.6250651254,-0.9825298229
H,0,-1.2093108046,1.6766096503,-1.7057183912
H,0,-1.3585749877,2.9424092746,-0.5222853569
H,0,0.1525557687,2.7955440216,-1.4063217994
H,0,0.392061703,1.9354602553,0.9215833948
[CpAlH2] (S1 above)
Al,0,-0.187023627,-0.3645620146,-1.5366441455
C,0,1.2793377536,0.2144321959,0.7251164969
C,0,0.3941643966,1.2659430947,1.0042576322
C,0,0.5282089084,-0.9456380681,0.3967265195
C,0,-0.9189059884,0.7959338515,0.8549009784
C,0,-0.8785040659,-0.5735238545,0.4799947815
H,0,2.35896144,0.2752440915,0.7237415396
H,0,0.6768277239,2.2864236399,1.2190221077
H,0,0.9049227723,-1.9589369522,0.3423465998
H,0,-1.8208754495,1.3810703799,0.970375275
H,0,-1.7089776426,-1.2675262422,0.4967924243
H,0,-0.5671149747,-1.5901547515,-2.4712064397
H,0,0.1617572564,1.0703027072,-2.0706760658
[CpAlH2] (S3 above)
13
6
6
6
6
6
1
1
1
1
1
1
1
[CpAlH2] (S2 above)
-1.466276
0.000000
0.439585
0.439585
1.218093
1.218093
-0.493979
0.299995
0.299995
1.663402
1.663402
-2.870360
-1.393000
-0.324425
1.180819
0.453264
0.453264
-0.642960
-0.642960
2.142476
0.763407
0.763407
-1.396316
-1.396316
0.422983
-1.890673
0.000000
0.000000
1.152867
-1.152867
0.698103
-0.698103
0.000000
2.179067
-2.179067
1.331679
-1.331679
0.000000
0.000000
13
6
6
6
6
6
1
1
1
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
-1.346247
0.556662
0.636276
0.627433
0.665339
0.659917
0.528721
0.581547
0.565338
0.690708
0.680568
-2.214613
-2.204821
-0.004014
-0.000797
-1.150737
1.153160
-0.712210
0.720137
-0.003125
-2.177111
2.177805
-1.343766
1.355312
1.326143
-1.340401
-0.039331
1.223331
0.385562
0.390088
-0.953638
-0.950877
2.303518
0.715435
0.724045
-1.829639
-1.824355
-0.071806
-0.072695