SUPPLEMENTAL MATERIAL
for
Effect of Hartree-Fock Exact Exchange on Intramolecular Magnetic
Coupling Constants of Organic Diradicals
Daeheum Choa, Kyoung Chul Koa, Yasuhiro Ikabatab, Kazufumi Wakayamab, Takeshi Yoshikawab ,
Hiromi Nakaib-e, and Jin Yong Leea*
a
Department of Chemistry, Sungkyunkwan University, Suwon 440-746, Korea
b
Department of
Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1
Okubo, Shinjuku-ku, Tokyo 169-8555, Japan c Research Institute for Science and Engineering, Waseda
University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan d CREST, Japan Science and Technology
Agency, Tokyo 102-0075, Japan
e
Elements Strategy Initiative for Catalysts and Batteries (ESICB),
Kyoto University, Katsura, Kyoto 615-8520, Japan
E-mail: jinylee@skku.edu
Table of Contents
1. Experimental and calculated intramolecular magnetic coupling constants (J) for the nine diradicals.
S1
1. Experimental and calculated intramolecular magnetic coupling constants (J) for the nine
diradicals.
Table S1. Experimental and calculated intramolecular magnetic coupling constants (J in cm-1) for the
nine diradicals with Group A functionals.
Diradicals
PBEPBE
TPSSh
B3LYP
B97-1
X3LYP
PBE0
BH&HLYP
EXP.
i
11.1
55.2
66.1
61.6
74.6
99.8
321.7
28a
ii
7.5
48.0
54.0
49.6
61.4
88.5
273.3
27.8b
iii
6.2
45.1
50.6
46.4
57.9
84.4
272.4
25c
iv
24.7
46.9
45.8
43.6
49.6
61.8
164.3
19.3d
v
5.4
31.0
33.0
108.2
38.2
56.8
188.5
6.5e
vi
5.4
4.8
5.3
5.1
6.5
9.1
30.4
-1.1f
vii
-32.3
-71.0
-72.4
-68.4
-78.6
-98.3
-271.5
-29.7d
viii
-63.9
-203.0
-218.6
-210.8
-242.3
-298.9
-841.2
-72.3g
ix
-97.4
-320.4
-394.2
-382.1
-432.5
-517.2
-1450.8
-152a
a
Reference 1. bReference 2. cReference 3. dReference 4. eReference 5. fReference 6. gReference 7.
Table S2. Experimental and calculated intramolecular magnetic coupling constants (J in cm-1) for the
nine diradicals with Group B functionals.
a
Diradicals
M06-L
M06
M06-2X
M06-HF
EXP.
i
28.6
93.3
179.7
139.2
28a
ii
20.7
49.1
72.9
119.7
27.8b
iii
19.3
48.5
67.3
112.2
25c
iv
36.8
36.4
41.2
45.4
19.3d
v
14.8
96.5
46.4
70.4
6.5e
vi
5.1
10.2
14.4
12.3
-1.1f
vii
-51.8
-70.7
-69.7
-81.1
-29.7d
viii
-102.4
-188.7
-295.3
-440.9
-72.3g
ix
-184.7
-339.1
-600.6
-824.4
-152a
Reference 1. bReference 2. cReference 3. dReference 4. eReference 5. fReference 6. gReference 7.
S2
Table S3. Experimental and calculated intramolecular magnetic coupling constants (J in cm-1) for the
nine diradicals with B3LYP analogues.
a
Diradicals
BLYP
BLYP-5
BLYP-7
BLYP-9
B3LYP
BLYP-27
BLYP-54
EXP.
i
11.4
16.1
20.2
25.0
66.1
108.7
447.9
28a
ii
7.0
11.7
15.5
19.8
54.0
87.6
339.9
27.8b
iii
5.5
10.1
13.7
17.8
50.6
82.9
338.2
25c
iv
23.6
26.1
27.9
30.0
45.8
62.3
239.3
19.3d
v
4.2
7.1
9.1
11.3
33.0
46.1
211.1
6.5e
vi
1.1
1.0
1.3
1.8
5.3
9.1
41.7
-1.1f
vii
-31.1
-34.6
-37.9
-41.8
-72.4
-102.0
-402.8
-29.7d
viii
-57.9
-87.6
-103.3
-120.3
-218.6
-310.4
-1029.8
-72.3g
ix
-102.2
-137.3
-163.1
-191.3
-394.2
-575.7
-2045.6
-152a
Reference 1. bReference 2. cReference 3. dReference 4. eReference 5. fReference 6. gReference 7.
References.
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Hicks, J. Org. Chem. 72, 8062 (2007).
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S3