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0001161018
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0001328814
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0041651389
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note
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2CN with amines.20
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30
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0000005914
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(e) Harris, N.; Wei, W.; Saunders, W. H., Jr.; Shaik, S. S. J. Phys. Org. Chem. 1999, 12, 259.
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34
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0030984919
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(c) Bernasconi, C. F.; Wenzel, P. J.; Keeffe, J. R.; Gronert, S. J. Am. Chem. Soc. 1997, 119, 4008.
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37
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0041651384
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-
note
-
The representation of the anion as having the entire negative on the Y group and of the transition as having the negative charge exclusively localized on the methylene group is an exaggeration.
-
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39
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4243664295
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(b) Hansch, C.; Leo, A.; Taft, R. W. Chem. Rev. 1991, 91, 165.
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40
-
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0041651385
-
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note
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≠ implies a barrier reducing effect.
-
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41
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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., Jr.; 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, L.; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98, Revision a.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
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GAUSSIAN 98, Revision a.7
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
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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, L.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.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
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42
-
-
0041651386
-
-
note
-
See paragraph concerning Supporting Information at the end of this paper.
-
-
-
-
44
-
-
0043154252
-
-
note
-
These numbers as well as the ones discussed below refer to MP2 calculations. The B3LYP results are quite similar.
-
-
-
-
45
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0033518558
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Richard, J. P.; Williams, G.; Gao, J. J. Am. Chem. Soc. 1999, 121, 715.
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Richard, J.P.1
Williams, G.2
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-
46
-
-
0043154251
-
-
note
-
Multiparameter fits were prepared by using the "solver" tool in Microsoft Excel. A linear least-squares fit was performed by varying each of the ρ values.
-
-
-
-
47
-
-
0041651383
-
-
For a derivation of eq 9 see ref 22a
-
For a derivation of eq 9 see ref 22a.
-
-
-
-
48
-
-
0042152276
-
-
note
-
In previous papers22c,d,e we have also reported barriers calculated to include BSSE counterpoise corrections.34 In all cases we noted that these corrections were relatively small, showed very little dependence on the Y group, and hence did not affect any of the conclusions. In view of these observations and due to the controversy as to whether at the MP2 level the counterpoise method may lead to an overcorrection,35 we have not included such corrections in the present study.
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-
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50
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84990683992
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(a) Cook, D. B.; Sordo, J. A.; Sordo, T.L. Int. J. Quantum Chem. 1993, 48, 375.
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Cook, D.B.1
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Sordo, T.L.3
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