-
24
-
-
0037120881
-
-
P. Dunkelmann D. Kolter-Jung A. Nitsche A. S. Demir P. Siegert B. Lingen M. Baumann M. Pohl M. Muller J. Am. Chem. Soc. 2002 124 12084
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 12084
-
-
Dunkelmann, P.1
Kolter-Jung, D.2
Nitsche, A.3
Demir, A.S.4
Siegert, P.5
Lingen, B.6
Baumann, M.7
Pohl, M.8
Muller, M.9
-
26
-
-
34547424960
-
-
For the thiamin-catalyzed benzoin condensation, three mechanisms were investigated by the semi-empirical AM1 calculation.
-
H. Takikawa K. Suzuki Org. Lett. 2007 9 2713
-
(2007)
Org. Lett.
, vol.9
, pp. 2713
-
-
Takikawa, H.1
Suzuki, K.2
-
28
-
-
0003956918
-
-
McGraw-Hill Book Co., Inc., New York, 350
-
L. P. Hammett, Physical Organic Chemistry, McGraw-Hill Book Co., Inc., New York, 1940, p. 350
-
(1940)
Physical Organic Chemistry
-
-
Hammett, L.P.1
-
38
-
-
15744375697
-
-
Gaussian, Inc., Wallingford CT
-
Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004
-
(2004)
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr. J., A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
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-
-
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The symmetry-broken UB3LYP method is widely used for reactions of closed-shell reactants involving singlet biradical intermediates. Spin contaminations in DFT methods is generally not considered to be a serious problem even when
≃ 1. See discussions in
-
A. Fuentes J. M. Marinas J. V. Sinisterra Tetrahedron Lett. 1987 28 2947
-
(1987)
Tetrahedron Lett.
, vol.28
, pp. 2947
-
-
Fuentes, A.1
Marinas, J.M.2
Sinisterra, J.V.3
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