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9
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34547660616
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Pat. WO 2005/030689, 2005 and Pat. WO 2005/030690
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J. Teles, B. Rössler, R. Pinkos, T. Genger and T. Preiss, Pat. WO 2005/030689, 2005 and Pat. WO 2005/030690, 2005
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(2005)
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Teles, J.1
Rössler, B.2
Pinkos, R.3
Genger, T.4
Preiss, T.5
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22
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34547680433
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See ESI
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See
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29
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15744375697
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Gaussian, Inc., Wallingford, CT
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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. 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. G. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, GAUSSIAN 03 (Revision C.01), Gaussian, Inc., Wallingford, CT, 2004
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(2004)
GAUSSIAN 03 (Revision C.01)
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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.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.G.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
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34
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34547667445
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-1. Clearly, the formation of carbene will be favoured
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-1. Clearly, the formation of carbene will be favoured
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35
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34547663737
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2 group to the carbonyl O-atom was reported earlier to face a higher barrier than the addition with the terminal N-atom to the carbonyl O-atom reconstituting the OD.16b
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2 group to the carbonyl O-atom was reported earlier to face a higher barrier than the addition with the terminal N-atom to the carbonyl O-atom
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36
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34547660613
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2-C atoms (substituted C: +0.06, non-substituted C: -0.22); calculated Mulliken charges at the UCCSD(T)/6-31G(d)//B3LYP-DFT/6-311++G(d,p)- level
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2-C atoms (substituted C: +0.06, non-substituted C: -0.22); calculated Mulliken charges at the UCCSD(T)/6-31G(d)//B3LYP-DFT/6-311++G(d,p)- level
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37
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34547653102
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A methyl shift was already suggested in the ketonization of 2,3-dimethylbut-2-ene by Buckley, 1b in order to explain the formation of 3,3-dimethylbutan-2-one
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A methyl shift was already suggested in the ketonization of 2,3-dimethylbut-2-ene by
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38
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34547660615
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2O at higher temperature. 2e Indeed, for cyclohexene this channel is usually much slower than the competing H-shift; only at elevated temperatures can competition take place
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Such a rearrangement of the backbone has also been observed by Panov et al. during the gas phase ketonization of cyclohexene with
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