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3
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2542635291
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(a) Zimmerman, H. E.; Binklet, R. W.; Givens, R. S.; Sherwin, M. A. J. Am. Chem. Soc. 1967, 98, 393.
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J. Am. Chem. Soc.
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, pp. 393
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Zimmerman, H.E.1
Binklet, R.W.2
Givens, R.S.3
Sherwin, M.A.4
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5
-
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0001035569
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de Mayo, P., Ed.; Academic Press: London
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(c) Zimmerman, H. E. In Rearrangements in Ground and Excited States; de Mayo, P., Ed.; Academic Press: London, 1980; Vol. 3, p 131.
-
(1980)
Rearrangements in Ground and Excited States
, vol.3
, pp. 131
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-
Zimmerman, H.E.1
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6
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85022467470
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Reguero, M.; Bernardi, F.; Jones, H.; Olivucci, M.; Ragazos, I. N.; Robb, M. A. J. Am. Chem. Soc. 1993, 115, 2073-2074.
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(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2073-2074
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Reguero, M.1
Bernardi, F.2
Jones, H.3
Olivucci, M.4
Ragazos, I.N.5
Robb, M.A.6
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7
-
-
0004685642
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-
Zimmerman has also noted that BR2 and BR3 are not necessarily minima on the PES; see for example: Zimmerman, H. E.; Sulzbach, H. M.; Tollefson, M. B. J. Am. Chem. Soc. 1993, 115, 6548.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 6548
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Zimmerman, H.E.1
Sulzbach, H.M.2
Tollefson, M.B.3
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8
-
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2542563837
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note
-
Analytical frecuencies, minimum energy paths, and stationary point optimizations were carried out with Gaussian 98, revision A.7 (see ref 7). Single-point calculations were carried out with MOLCAS 5.0 (see ref 8)
-
-
-
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9
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0004133516
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Gaussian, Inc.: Pittsburgh, PA
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
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(1998)
Gaussian 98, Revision A.7
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
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
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
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10
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0003392598
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Lund University: Lund, Sweden
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CASPT2 calculations were made with: MOLCAS, version 5; Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Widmark, P.-O.; Lund University: Lund, Sweden, 1999.
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(1999)
MOLCAS, Version 5
-
-
Andersson, K.1
Blomberg, M.R.A.2
Fülscher, M.P.3
Karlström, G.4
Lindh, R.5
Malmqvist, P.-Å.6
Neogrády, P.7
Olsen, J.8
Roos, B.O.9
Sadlej, A.J.10
Schütz, M.11
Seijo, L.12
Serrano-Andrés, L.13
Siegbahn, P.E.M.14
Widmark, P.-O.15
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11
-
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2542571355
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note
-
(a) This ISC topology is responsible for the cis-trans isomerization in acyclic compounds,
-
-
-
-
12
-
-
2542584956
-
-
note
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0 crossing subspace.
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-
-
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13
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0039926871
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Zimmerman, H. E.; Kutateladze, A. G.; Maekawa, Y.; Mangette, E. J. Am. Chem. Soc. 1994, 116, 9795.
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(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 9795
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Zimmerman, H.E.1
Kutateladze, A.G.2
Maekawa, Y.3
Mangette, E.4
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14
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0000999433
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Carlacci, L.; Doubleday: C.; Furlany, T. R.; King, H. F.; McIver, J. W. J. Am. Chem. Soc. 1987, 109, 5323.
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(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 5323
-
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Carlacci, L.1
Doubleday, C.2
Furlany, T.R.3
King, H.F.4
McIver, J.W.5
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16
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33646961862
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(a) Gerhartz, W.; Poshusta, R. D.; Michl, J. J. Am. Chem. Soc. 1977, 99, 4263.
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(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4263
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Gerhartz, W.1
Poshusta, R.D.2
Michl, J.3
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17
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4444254527
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(b) Olivucci, M.; Ragazos, I. N.; Bernardi, F.; Robb, M. A. J. Am. Chem. Soc. 1993, 115, 3710.
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(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 3710
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Olivucci, M.1
Ragazos, I.N.2
Bernardi, F.3
Robb, M.A.4
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18
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-
0000046965
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(c) Olivucci, M.; Bernardi, F.; Ottani, S.; Robb, M. A. J. Am. Chem. Soc. 1994, 116, 2034.
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(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 2034
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Olivucci, M.1
Bernardi, F.2
Ottani, S.3
Robb, M.A.4
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