-
2
-
-
10544245960
-
-
note
-
3,4
-
-
-
-
6
-
-
10544236404
-
-
note
-
0 = 0). In proton transfers statistical factors are sometimes included.
-
-
-
-
10
-
-
10544230076
-
-
note
-
Y, does not necessarily apply, in which case n may be >2 or <2.
-
-
-
-
13
-
-
10544232481
-
-
note
-
3
-
-
-
-
14
-
-
10544234499
-
-
note
-
2=CHOH system they differ by less than 0.1 kcal/mol.
-
-
-
-
15
-
-
10544254127
-
-
note
-
13
-
-
-
-
16
-
-
10544238372
-
-
See the paragraph concerning supporting information at the end of this paper
-
See the paragraph concerning supporting information at the end of this paper.
-
-
-
-
19
-
-
10544234064
-
-
note
-
Enthalpies determined at the MP2/6-311+G**//MP2/6-311+G** level.
-
-
-
-
20
-
-
0025305009
-
-
Wiberg, K. B.; Breneman, C. M.; LePage, T. J. J. Am. Chem. Soc. 1990, 112, 61.
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Wiberg, K.B.1
Breneman, C.M.2
LePage, T.J.3
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21
-
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10544242833
-
-
(a) Lias, S. G.; Bartmess, J. E.; Liebman, J. E.; Leoni, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl 1.
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Lias, S.G.1
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Liebman, J.E.3
Leoni, R.D.4
Mallard, W.G.5
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22
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-
0005227614
-
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(b) Bartmess, J. E.; Scott, J. A.; McIver, R. I. J. Am. Chem. Soc: 1979, 101, 6046.
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Bartmess, J.E.1
Scott, J.A.2
McIver, R.I.3
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23
-
-
0003102329
-
-
Bauers, M. T., Ed.; Academic Press: San Francisco
-
Aue, D. H.; Bowers, M. T. In Gas Phase Ion Chemistry; Bauers, M. T., Ed.; Academic Press: San Francisco, 1979; Vol. 2, p 1.
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(1979)
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Aue, D.H.1
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25
-
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0000647255
-
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Apeloig, Y.; Arad, D.; Rappoport, Z. J. Am. Chem. Soc. 1990, 112, 9131.
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Apeloig, Y.1
Arad, D.2
Rappoport, Z.3
-
26
-
-
10544243239
-
-
For a discussion of the uncertainties in the proton affinities, see ref 23
-
For a discussion of the uncertainties in the proton affinities, see ref 23.
-
-
-
-
28
-
-
84873055189
-
-
Wiley-Interscience: New York
-
See, e.g.: Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley-Interscience: New York, 1986; p 25.
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(1986)
Ab Initio Molecular Orbital Theory
, pp. 25
-
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Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
30
-
-
0011083499
-
-
(b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
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(1988)
Chem. Rev.
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-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
31
-
-
10544228822
-
-
note
-
13 show a strong dependence on the computational level and particularly on the method (Mulliken vs NPA) but there is little variation in the group charges (Table 2).
-
-
-
-
32
-
-
10544232173
-
-
2Y
-
2Y.
-
-
-
-
33
-
-
10544238978
-
-
note
-
31
-
-
-
-
40
-
-
10544231755
-
-
note
-
B when the remote substituent is closer to the Y group than to the α carbon, e.g., formula presented For a detailed discussion of these examples, see ref 4.
-
-
-
-
41
-
-
10544252143
-
-
note
-
res the change in the equilibrium constant caused by the change in resonance stabilization of the carbanions. Both forms of the equation are of course equivalent.
-
-
-
-
42
-
-
10544256855
-
-
note
-
‡ is enhanced.
-
-
-
-
43
-
-
10544247675
-
-
For more details, see ref 4
-
For more details, see ref 4.
-
-
-
-
44
-
-
10544227628
-
-
See in particular eq 5 of ref 1
-
See in particular eq 5 of ref 1.
-
-
-
-
47
-
-
0347827862
-
-
Mó, O.; de Paz, J. L. G.; Yáñez, M. Theor. Chim. Acta 1988, 73, 307.
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Theor. Chim. Acta
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-
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Mó, O.1
De Paz, J.L.G.2
Yáñez, M.3
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48
-
-
84893169025
-
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
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Schmidt, M.W.1
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Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
49
-
-
10544230927
-
-
9b report that polarizability effects may be important in some cases
-
9b report that polarizability effects may be important in some cases.
-
-
-
-
50
-
-
0000549339
-
-
(a) Cybulski, S. M.; Scheiner, S. J. Am. Chem. Soc. 1987, 109, 4199. See also: Scheiner, S.; Wang, L. J. Am. Chem. Soc. 1992, 114, 3650.
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Cybulski, S.M.1
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51
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0000824861
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(a) Cybulski, S. M.; Scheiner, S. J. Am. Chem. Soc. 1987, 109, 4199. See also: Scheiner, S.; Wang, L. J. Am. Chem. Soc. 1992, 114, 3650.
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0001576044
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55
-
-
10544231332
-
-
note
-
It is reasonable to expect that the entropy terms of the various reactions are very similar or identical and hence eq 10 is equally valid for enthalpies.
-
-
-
-
56
-
-
10544245959
-
-
note
-
2 groups are smaller in the transition state of eq 4 compared to that of eq 1.
-
-
-
-
57
-
-
10544250136
-
-
note
-
1
-
-
-
-
63
-
-
0000649832
-
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(c) Krishnan, R.; Frisch, M. J.; Pople, J. A. J. Chem. Phys. 1980, 72, 4244.
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