-
6
-
-
0000043125
-
-
Dass, C.; Sack, T. M.; Gross, M. L. J. Am. Chem. Soc. 1984, 106, 5780.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 5780
-
-
Dass, C.1
Sack, T.M.2
Gross, M.L.3
-
7
-
-
0000858018
-
-
Gerson, F.; Qin, X. Z.; Bally, T.; Aebischer, J. N. Helv. Chim. Acta 1988, 71, 1069.
-
(1988)
Helv. Chim. Acta
, vol.71
, pp. 1069
-
-
Gerson, F.1
Qin, X.Z.2
Bally, T.3
Aebischer, J.N.4
-
8
-
-
0000148901
-
-
Aebischer, J. N.; Bally, T.; Roth, K.; Haselbach, E.; Gerson, F.; Qin, X. Z. J. Am. Chem. Soc. 1989, 111, 7909.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 7909
-
-
Aebischer, J.N.1
Bally, T.2
Roth, K.3
Haselbach, E.4
Gerson, F.5
Qin, X.Z.6
-
9
-
-
0001185281
-
-
Miyashi, T.; Wakamatsu, K.; Akiya, T.; Kikuchi, K.; Mukai, T. J. Am. Chem. Soc. 1987, 109, 5270.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 5270
-
-
Miyashi, T.1
Wakamatsu, K.2
Akiya, T.3
Kikuchi, K.4
Mukai, T.5
-
11
-
-
84986513673
-
-
Belville, D. J.; Chelsky, R.; Bauld, N. L. J. Comput. Chem. 1982, 3, 548.
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 548
-
-
Belville, D.J.1
Chelsky, R.2
Bauld, N.L.3
-
12
-
-
0018455292
-
-
.+ by Russell et al.: Russell, D. H.; Gross, M. L.; Greef, J. v. d.; Nibbering, N. M. M. J. Am. Chem. Soc. 1979, 101, 2086.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 2086
-
-
Russell, D.H.1
Gross, M.L.2
Greef, J.V.D.3
Nibbering, N.M.M.4
-
13
-
-
0003981415
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Wiley: New York, in press
-
Bally, T.; Borden, W. T. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Wiley: New York, 1998; Vol. 13, in press.
-
(1998)
Reviews in Computational Chemistry
, vol.13
-
-
Bally, T.1
Borden, W.T.2
-
14
-
-
0001925878
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York
-
Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1994; Vol. 5, p 65.
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 65
-
-
Bartlett, R.J.1
Stanton, J.F.2
-
15
-
-
0001119690
-
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 3700.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 3700
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
17
-
-
36449001370
-
-
Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 5219
-
-
Knowles, P.J.1
Hampel, C.2
Werner, H.-J.3
-
20
-
-
0000753626
-
-
Baker, J.; Scheiner, A.; Andzelm, J. Chem. Phys. Lett. 1993, 216, 380.
-
(1993)
Chem. Phys. Lett.
, vol.216
, pp. 380
-
-
Baker, J.1
Scheiner, A.2
Andzelm, J.3
-
22
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
26
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montogomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Repogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, M. C.; Pople, J. A. Gaussian 94, Revision B1 and D4; Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision B1 and D4
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montogomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Repogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzales, M.C.34
Pople, J.A.35
more..
-
27
-
-
0345957394
-
-
MOPLRO is a package of ab initio programs written by Werner et al.: Werner, J.-J.; Knowles, P. J.; Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Lindh, R. MOLPRO, Revision 96.1, 1996.
-
(1996)
MOLPRO, Revision 96.1
-
-
Werner, J.-J.1
Knowles, P.J.2
Almlöf, J.3
Amos, R.D.4
Deegan, M.J.O.5
Elbert, S.T.6
Hampel, C.7
Meyer, W.8
Peterson, K.9
Pitzer, R.10
Stone, A.J.11
Taylor, P.R.12
Lindh, R.13
-
28
-
-
0000389636
-
-
See, for example: Fülscher, M. P.; Matzinger, S.; Bally, T. Chem. Phys. Lett. 1995, 236, 167.
-
(1995)
Chem. Phys. Lett.
, vol.236
, pp. 167
-
-
Fülscher, M.P.1
Matzinger, S.2
Bally, T.3
-
29
-
-
0000814243
-
-
Ragazos, I. N.; Robb, M. A.; Bernardi, F.; Olivucci, M. Chem. Phys. Lett. 1992, 197, 217.
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 217
-
-
Ragazos, I.N.1
Robb, M.A.2
Bernardi, F.3
Olivucci, M.4
-
30
-
-
43949151212
-
-
Bearpark, M. J.; Robb, M. A.; Schlegel, H. B. Chem. Phys. Lett. 1994, 223, 269.
-
(1994)
Chem. Phys. Lett.
, vol.223
, pp. 269
-
-
Bearpark, M.J.1
Robb, M.A.2
Schlegel, H.B.3
-
31
-
-
0001173882
-
-
Bally, T. Theochem 1991, 73, 249-264.
-
(1991)
Theochem
, vol.73
, pp. 249-264
-
-
Bally, T.1
-
32
-
-
3543060169
-
-
Müller, B.; Ingr, M.; Bally, T. To be published
-
Müller, B.; Ingr, M.; Bally, T. To be published.
-
-
-
-
33
-
-
3543132615
-
-
Personal communication
-
Du, P.; Borden, W. T. Personal communication.
-
-
-
Du, P.1
Borden, W.T.2
-
34
-
-
0001847037
-
-
Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 221, 100.
-
(1994)
Chem. Phys. Lett.
, vol.221
, pp. 100
-
-
Johnson, B.G.1
Gonzales, C.A.2
Gill, P.M.W.3
Pople, J.A.4
-
36
-
-
0000872647
-
-
Reddy, A. C.; Danovich, D.; Ioffe, A.; Shaik, S. J. Chem. Soc., Perkin Trans. 2 1995, 1525.
-
(1995)
J. Chem. Soc., Perkin Trans. 2
, pp. 1525
-
-
Reddy, A.C.1
Danovich, D.2
Ioffe, A.3
Shaik, S.4
-
37
-
-
0029789547
-
-
Sastry, G. N.; Danovich, D.; Shaik, S. Angew. Chem., Int. Ed. Engl. 1996, 35, 1098.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 1098
-
-
Sastry, G.N.1
Danovich, D.2
Shaik, S.3
-
38
-
-
84962359221
-
-
Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 327
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
39
-
-
84961981991
-
-
For a definition of the cavities used in the computation of solvation energies, see: Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
40
-
-
3543147926
-
-
note
-
.+, respectively. A more in-depth study on the effect of solvation on the barriers for the two processes, including geometry reoptimizations, is under way (Barone, V.; Rega, N.; Sastry, G. N.; Bally, T. To be published).
-
-
-
-
42
-
-
33748885435
-
-
Murcko, M. A.; Castejon, H.; Wiberg, K. B. J. Phys. Chem. 1996, 100, 16162.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16162
-
-
Murcko, M.A.1
Castejon, H.2
Wiberg, K.B.3
-
43
-
-
0021461450
-
-
Bally, T.; Nitsche, S.; Roth, K.; Haselbach, E. J. Am. Chem. Soc 1984, 106, 3927-3933.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 3927-3933
-
-
Bally, T.1
Nitsche, S.2
Roth, K.3
Haselbach, E.4
-
44
-
-
3543115153
-
-
note
-
.+!). Complete listings of total energies are available in the Supporting Information.
-
-
-
-
46
-
-
0001755022
-
-
Prosen, E. J.; Maron, F. W.; Rossini, R. D. J. Res. Natl. Bur. Stand. 1951, 46, 106.
-
(1951)
J. Res. Natl. Bur. Stand.
, vol.46
, pp. 106
-
-
Prosen, E.J.1
Maron, F.W.2
Rossini, R.D.3
-
47
-
-
0004971677
-
-
Mallard, W. G.; Miller, J. H.; Smyth, K. C. J. Chem. Phys. 1983, 79, 5900.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 5900
-
-
Mallard, W.G.1
Miller, J.H.2
Smyth, K.C.3
-
49
-
-
84947534891
-
-
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J. P. Helv. Chim. Acta 1977, 60, 2213.
-
(1977)
Helv. Chim. Acta
, vol.60
, pp. 2213
-
-
Bieri, G.1
Burger, F.2
Heilbronner, E.3
Maier, J.P.4
-
50
-
-
3543088189
-
-
note
-
2 reaction coordinates (cf. Figures 5-7).
-
-
-
-
51
-
-
0001465311
-
-
Doubleday: C.; Bolton, K.; Hase, W. L. J. Am. Chem. Soc. 1997, 119, 5251; J. Phys. Chem. A 1998, 102, 3648.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5251
-
-
Doubleday, C.1
Bolton, K.2
Hase, W.L.3
-
52
-
-
0347482791
-
-
Doubleday: C.; Bolton, K.; Hase, W. L. J. Am. Chem. Soc. 1997, 119, 5251; J. Phys. Chem. A 1998, 102, 3648.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3648
-
-
-
53
-
-
0001394231
-
-
Hrovat, D. A.; Fang, S.; Borden, W. T.; Carpenter, B. K. J. Am. Chem. Soc. 1997, 119, 5253.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 5253
-
-
Hrovat, D.A.1
Fang, S.2
Borden, W.T.3
Carpenter, B.K.4
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