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Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
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84962345366
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University of Minnesota, Minneapolis
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Hawkins, G. D.; Giesen, D. J.; Lynch, G. C.; Chamber, C. C.; Rossi, I.; Storer, J. W.; Li, J.; Rinaldi, D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. AMSOL6.5.3; University of Minnesota: Minneapolis, 1999.
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(1999)
AMSOL6.5.3
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Hawkins, G.D.1
Giesen, D.J.2
Lynch, G.C.3
Chamber, C.C.4
Rossi, I.5
Storer, J.W.6
Li, J.7
Rinaldi, D.8
Liotard, D.A.9
Cramer, C.J.10
Truhlar, D.G.11
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80
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84962345304
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note
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int. Interaction energies are displayed in Tables S2 and S3.
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81
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84962350424
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note
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There is a systematic (and unexplained) tendency of theoretical calculations to slightly overestimate the stability of the cis conformer of the amino derivatives of compounds I and II according to experimental results.
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82
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84962350422
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note
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2, or CN (ONIOM) derivative.
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83
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84962350427
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note
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This is done by "removing all the backbone" of Wilcox's compounds, maintaining the relative orientation found in B3LYP optimizations. For the tetrafluoro and nitro derivatives also the perfect T-shaped orientation is considered.
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