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3
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T. Bernard, M. Jebbar, Y. Rassouli, S. Himdi-Kabbab, J. Hamelin, and C. Blanco J. Gen. Microbiol. 139 1993 129 136
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Bernard, T.1
Jebbar, M.2
Rassouli, Y.3
Himdi-Kabbab, S.4
Hamelin, J.5
Blanco, C.6
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5
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UK Patent Appl. GB 2,277,090
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Carter, P.A.; Pfrendle, W.F. UK Patent Appl. GB 2,277,090, 1994
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Carter, P.A.1
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6
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4243973416
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Chem. Abstr. 122 1994 31544b
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Chem. Abstr.
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8
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0035812798
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M.B. Garcia, S. Grilli, L. Lunazzi, A. Mazzanti, and L.R. Orelli J. Org. Chem. 66 2001 6679 6684
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Garcia, M.B.1
Grilli, S.2
Lunazzi, L.3
Mazzanti, A.4
Orelli, L.R.5
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9
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0036898427
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M.B. Garcia, S. Grilli, L. Lunazzi, A. Mazzanti, and L.R. Orelli Eur. J. Org. Chem. 2002 4018 4023
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Eur. J. Org. Chem.
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Garcia, M.B.1
Grilli, S.2
Lunazzi, L.3
Mazzanti, A.4
Orelli, L.R.5
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10
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80054774373
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2O solution at the same temperature
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2O solution at the same temperature.
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17
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80054721628
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CCSD calculations including the solvent are behind our computing facilities
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CCSD calculations including the solvent are behind our computing facilities.
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18
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80054769839
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6 (N being the number of the basis functions, i.e., of the orbitals), so this approach would require computational times close to a month when dealing with larger molecules like compounds 2 and 3. On the other hand, an optimization with DFT and the subsequent frequency calculation usually takes 8-16 h
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6 (N being the number of the basis functions, i.e., of the orbitals), so this approach would require computational times close to a month when dealing with larger molecules like compounds 2 and 3. On the other hand, an optimization with DFT and the subsequent frequency calculation usually takes 8-16 h.
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19
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80054740701
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2 in position 5, and to the passage of the ortho-methyl group across the nitrogen in position 3. The alternative transition states have much higher energies and therefore are not feasible
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2 in position 5, and to the passage of the ortho-methyl group across the nitrogen in position 3. The alternative transition states have much higher energies and therefore are not feasible.
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32
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75749083809
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Gaussian Wallingford CT
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M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N.J. Millam, M. Klene, J.E. Knox, 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, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian 09, Revision A.02 2009 Gaussian Wallingford CT
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(2009)
Gaussian 09, Revision A.02
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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
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, Jr.J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, N.J.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, Ö.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
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