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0342722594
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25
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0343592525
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For recent reviews, see refs 13b and c
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(a) For recent reviews, see refs 13b and c.
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0342287475
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note
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(a) For general analyses of mechanism bifurcation see refs 15b-g.
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33749311351
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0342722581
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note
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4.
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0342287473
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note
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17b showed that the two methods reproduce correctly the experimental activation energies but that the COSMO method gives more reliable results when dealing with solvation along the whole reaction profile.
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44
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0343157024
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note
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As discussed later, the transition states are connected with reactant and product clusters that are more stable than the separated molecules. We nevertheless omit these clusters in the representation given in Figure 1 so as to make the total activation free enthalpies appear on the diagrams.
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45
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0343592516
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note
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N2 transition state is thus higher in energy than the corresponding reactant cluster in all cases. Solvation makes all reactant clusters higher in energy than the separated reactants. This the reason that we did not show their geometric and energetic characteristics in Figure 1.
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-
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46
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0342287467
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note
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For the following reasons: The C- -Nu bonded interaction varies from weak for the rear-side attack to nil from the front-side attack. Because of their respective energies, the weight in the average varies from maximal to minimal from the latter to the former. Combination of the two factors leads to the conclusion that the overall C- -Nu bonded interaction may be neglected.
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49
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0004133516
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Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
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Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, A.S.25
Gomperts, R.26
Martin, R.L.27
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Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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0004133516
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Gaussian, Inc.: Pittsburgh, PA
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(b) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, M. A.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, 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.; Mennuci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, G.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, A. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 98, Revision A.1; Gaussian, Inc.: Pittsburgh, PA, 1998.
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Trucks, G.W.2
Schlegel, H.B.3
Scuseria, M.A.4
Gill, P.M.W.5
Johnson, B.G.6
Robb, M.A.7
Cheeseman, J.R.8
Keith, T.9
Petersson, G.A.10
Montgomery Stratmann, R.E.11
Burant, J.C.12
Dapprich, S.13
Millam, J.M.14
Daniels, A.D.15
Kudin, K.N.16
Strain, M.C.17
Farkas, O.18
Tomasi, J.19
Barone, V.20
Cossi, M.21
Cammi, R.22
Mennuci, B.23
Pomelli, C.24
Adamo, C.25
Clifford, S.26
Ochterski, G.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
A., J.32
Raghavachari, K.33
Al-Laham, M.A.34
Zakrzewski, V.G.35
Ortiz, J.V.36
Foresman, J.B.37
Cioslowski, J.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Nanayakkara, A.44
Challacombe, M.45
Peng, C.Y.46
Ayala, P.Y.47
Chen, W.48
Wong, M.W.49
Andres, J.L.50
Replogle, A.S.51
Gomperts, R.52
Martin, R.L.53
Fox, D.J.54
Binkley, J.S.55
Defrees, D.J.56
Baker, J.57
Stewart, J.P.58
Head-Gordon, M.59
Gonzalez, C.60
Pople, J.A.61
more..
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55
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0342722576
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note
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1/2 (β is the skew angle between the axes).
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58
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1542356431
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(c) Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
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Keith, T.A.2
Wiberg, K.B.3
Frisch, M.J.4
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