-
1
-
-
2442501520
-
-
(a) Baldwin, J. E.; Gallagher, S. S.; Leber, P. A.; Raghavan, A. Org. Lett. 2004, 6, 1457.
-
(2004)
Org. Lett.
, vol.6
, pp. 1457
-
-
Baldwin, J.E.1
Gallagher, S.S.2
Leber, P.A.3
Raghavan, A.4
-
2
-
-
5444234936
-
-
(b) Baldwin, J. E.; Gallagher, S. S.; Leber, P. A.; Raghavan, A.; Shukla, R. J. Org. Chem. 2004, 69, 7212.
-
(2004)
J. Org. Chem.
, vol.69
, pp. 7212
-
-
Baldwin, J.E.1
Gallagher, S.S.2
Leber, P.A.3
Raghavan, A.4
Shukla, R.5
-
3
-
-
0345255693
-
-
Leivers, M.; Tam, I.; Groves, K.; Leung, D.; Xie, Y.; Breslow, R. Org. Lett. 2003, 5, 3407.
-
(2003)
Org. Lett.
, vol.5
, pp. 3407
-
-
Leivers, M.1
Tam, I.2
Groves, K.3
Leung, D.4
Xie, Y.5
Breslow, R.6
-
4
-
-
12144290275
-
-
Nieto Faza, O.; Silva López, C.; Álvarez, R.; de Lera, A. R. Org. Lett. 2004, 6, 901.
-
(2004)
Org. Lett.
, vol.6
, pp. 901
-
-
Nieto Faza, O.1
Silva López, C.2
Álvarez, R.3
De Lera, A.R.4
-
5
-
-
30744457614
-
-
Polo, V.; Domingo, L. R.; Andrés, J. J. Org. Chem. 2006, 71, 754.
-
(2006)
J. Org. Chem.
, vol.71
, pp. 754
-
-
Polo, V.1
Domingo, L.R.2
Andrés, J.3
-
8
-
-
0345491105
-
-
(c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
12
-
-
0036887904
-
-
Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musial, M. Comput. Phys. Commun. 2002, 149, 71.
-
(2002)
Comput. Phys. Commun.
, vol.149
, pp. 71
-
-
Piecuch, P.1
Kucharski, S.A.2
Kowalski, K.3
Musial, M.4
-
13
-
-
84893169025
-
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.J.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
14
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33744731824
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note
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Active space was increased to include the C-H σ breaking bond in the sigmatropic shift.
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15
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33744734399
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note
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CASSCF(4,4) geometries were also computed. Only slight variations were observed between B3LYP- and CASSCF-based geometries and energies (see Supporting Information). We therefore include here only the results obtained with the more affordable density functional theory approach.
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15744375697
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Gaussian, Inc.: Wallingford CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; 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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33744773572
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note
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See refs 1a and 1b and references therein.
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0000895532
-
-
Caldwell, R. A.; Misawa, H.; Healy, E. F.; Dewar, M. J. S. J. Am. Chem. Soc. 1987, 109, 6869.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 6869
-
-
Caldwell, R.A.1
Misawa, H.2
Healy, E.F.3
Dewar, M.J.S.4
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