-
2
-
-
3242807324
-
-
(a) Vayner, G.; Houk, K. N.; Jorgensen, W. L.; Brauman, J. I. J. Am. Chem. Soc. 2004, 126, 9054.
-
(2004)
J. Am. Chem. Soc
, vol.126
, pp. 9054
-
-
Vayner, G.1
Houk, K.N.2
Jorgensen, W.L.3
Brauman, J.I.4
-
5
-
-
0032549778
-
-
(d) Chabinyc, M. L.; Craig, S. L.; Regan, C. K.; Brauman, J. I. Science 1998, 279, 1882.
-
(1998)
Science
, vol.279
, pp. 1882
-
-
Chabinyc, M.L.1
Craig, S.L.2
Regan, C.K.3
Brauman, J.I.4
-
6
-
-
2842520383
-
-
(e) Deng, L.; Branchadell, V.; Ziegler, T. J. Am. Chem. Soc. 1994, 116, 10645.
-
(1994)
J. Am. Chem. Soc
, vol.116
, pp. 10645
-
-
Deng, L.1
Branchadell, V.2
Ziegler, T.3
-
9
-
-
0000468075
-
-
(h) Glukhovtsev, M. N.; Pross, A.; Radom, L. J. Am. Chem. Soc. 1995, 117, 2024.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 2024
-
-
Glukhovtsev, M.N.1
Pross, A.2
Radom, L.3
-
11
-
-
0000185649
-
-
(j) Harder, S.; Streitwieser, A.; Petty, J. T.; Schleyer, P. v. R. J. Am. Chem. Soc. 1995, 117, 3253.
-
(1995)
R. J. Am. Chem. Soc
, vol.117
, pp. 3253
-
-
Harder, S.1
Streitwieser, A.2
Petty, J.T.3
Schleyer, P.V.4
-
12
-
-
33845379042
-
-
(k) Chandrasekhar, J.; Smith, S. F.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 154.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 154
-
-
Chandrasekhar, J.1
Smith, S.F.2
Jorgensen, W.L.3
-
13
-
-
0037075408
-
-
(l) Lee, I.; Kim, C. K.; Sohn, C. K.; Li, H. G.; Lee, H. W. J. Phys. Chem. A 2002, 106, 1081.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 1081
-
-
Lee, I.1
Kim, C.K.2
Sohn, C.K.3
Li, H.G.4
Lee, H.W.5
-
16
-
-
0001343481
-
-
(o) DePuy, C. H.; Gronert, S.; Mullin, A.; Bierbaum, V. M. J. Am. Chem. Soc. 1990, 112, 8650.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 8650
-
-
DePuy, C.H.1
Gronert, S.2
Mullin, A.3
Bierbaum, V.M.4
-
21
-
-
27744530690
-
-
(a) Bento, A. P.; Solà, M.; Bickelhaupt, F. M. J. Comput. Chem. 2005, 26, 1497.
-
(2005)
J. Comput. Chem
, vol.26
, pp. 1497
-
-
Bento, A.P.1
Solà, M.2
Bickelhaupt, F.M.3
-
23
-
-
0005869347
-
-
(c) Sheldon, J. C.; Hayes, R. N.; Bowie, J. H. J. Am. Chem. Soc. 1984, 106, 7711.
-
(1984)
J. Am. Chem. Soc
, vol.106
, pp. 7711
-
-
Sheldon, J.C.1
Hayes, R.N.2
Bowie, J.H.3
-
24
-
-
0000086876
-
-
(d) Damrauer, R.; Burggraf, L. W.; Davis, L. P.; Gordon, M. S. J. Am. Chem. Soc. 1988, 110, 6601.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 6601
-
-
Damrauer, R.1
Burggraf, L.W.2
Davis, L.P.3
Gordon, M.S.4
-
25
-
-
0000536428
-
-
(e) Windus, T. L.; Gordon, M. S.; Davis, L. P.; Burggraf, L. W. J. Am. Chem. Soc. 1994, 116, 3568.
-
(1994)
J. Am. Chem. Soc
, vol.116
, pp. 3568
-
-
Windus, T.L.1
Gordon, M.S.2
Davis, L.P.3
Burggraf, L.W.4
-
26
-
-
0000042907
-
-
(f) Gronert, S.; Glaser, R.; Streitwieser, A. J. Am. Chem. Soc. 1989, 111, 3111.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 3111
-
-
Gronert, S.1
Glaser, R.2
Streitwieser, A.3
-
27
-
-
33847085123
-
-
(g) DePuy, C. H.; Bierbaum, V. M.; Flippin, L. A.; Grabowski, J. J.; King, G. K.; Schmitt, R. J.; Sullivan, S. A. J. Am. Chem. Soc. 1980, 102, 5012.
-
(1980)
J. Am. Chem. Soc
, vol.102
, pp. 5012
-
-
DePuy, C.H.1
Bierbaum, V.M.2
Flippin, L.A.3
Grabowski, J.J.4
King, G.K.5
Schmitt, R.J.6
Sullivan, S.A.7
-
28
-
-
27844514171
-
-
(h) Méndez, F.; Romero, M. L.; Gazquez, J. L. J. Chem. Sci. 2005, 117, 525.
-
(2005)
J. Chem. Sci
, vol.117
, pp. 525
-
-
Méndez, F.1
Romero, M.L.2
Gazquez, J.L.3
-
29
-
-
0011662572
-
-
(i) Hilderbrandt, R. L.; Hommer, G. D.; Boudjouk, P. J. Am. Chem. Soc. 1976, 98, 7476.
-
(1976)
J. Am. Chem. Soc
, vol.98
, pp. 7476
-
-
Hilderbrandt, R.L.1
Hommer, G.D.2
Boudjouk, P.3
-
30
-
-
15544390348
-
-
(j) Hao, C.; Kaspar, J. D.; Check, C. E.; Lobring, K. C.; Gilbert, T. M.; Sunderlin, L. S. J. Phys. Chem. A 2005, 109, 2026.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 2026
-
-
Hao, C.1
Kaspar, J.D.2
Check, C.E.3
Lobring, K.C.4
Gilbert, T.M.5
Sunderlin, L.S.6
-
33
-
-
33845283008
-
-
(m) van der Wel, H.; Nibbering, N. M. M.; Sheldon, J. C.; Hayes, R. N.; Bowie, J. H. J. Am. Chem. Soc. 1987, 109, 5823.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 5823
-
-
van der Wel, H.1
Nibbering, N.M.M.2
Sheldon, J.C.3
Hayes, R.N.4
Bowie, J.H.5
-
34
-
-
33750090367
-
-
(n) Couzijn, E. P. A.; Ehlers, A. W.; Schakel, M.; Lammertsma, K. J. Am. Chem. Soc. 2006, 128, 13634.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 13634
-
-
Couzijn, E.P.A.1
Ehlers, A.W.2
Schakel, M.3
Lammertsma, K.4
-
35
-
-
33747792061
-
-
(a) van Bochove, M. A.; Swart, M.; Bickelhaupt, F. M. J. Am. Chem. Soc. 2006, 128, 10738.
-
(2006)
J. Am. Chem. Soc
, vol.128
, pp. 10738
-
-
van Bochove, M.A.1
Swart, M.2
Bickelhaupt, F.M.3
-
36
-
-
33947207614
-
-
(b) Fish, C.; Green, M.; Kilby, R. J.; Lynam, J. M.; McGrady, J. E.; Pantazis, D. A.; Russell, C. A.; Whitwood, A. C.; Willans, C. E. Angew. Chem. 2006, 118, 3710;
-
(2006)
Angew. Chem
, vol.118
, pp. 3710
-
-
Fish, C.1
Green, M.2
Kilby, R.J.3
Lynam, J.M.4
McGrady, J.E.5
Pantazis, D.A.6
Russell, C.A.7
Whitwood, A.C.8
Willans, C.E.9
-
38
-
-
0242585345
-
-
(c) Lahiri, S. D.; Zhang, G.; Dunaway-Mariano, D.; Allen, K. N. Science 2003, 299, 2067.
-
(2003)
Science
, vol.299
, pp. 2067
-
-
Lahiri, S.D.1
Zhang, G.2
Dunaway-Mariano, D.3
Allen, K.N.4
-
39
-
-
0035860157
-
-
(d) Sølling, T. I.; Pross, A.; Radom, L. Int. J. Mass Spectrom. 2001, 210, 1.
-
(2001)
Int. J. Mass Spectrom
, vol.210
, pp. 1
-
-
Sølling, T.I.1
Pross, A.2
Radom, L.3
-
43
-
-
33947264415
-
-
ADF, version 2005.01; Scientific Computing & Modelling SCM, Amsterdam, The Netherlands
-
(a) ADF, version 2005.01; Scientific Computing & Modelling (SCM): Amsterdam, The Netherlands.
-
-
-
-
44
-
-
20644438873
-
-
(b) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
-
(2001)
J. Comput. Chem
, vol.22
, pp. 931
-
-
te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
45
-
-
0032221816
-
-
(c) Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391.
-
(1998)
Theor. Chem. Acc
, vol.99
, pp. 391
-
-
Fonseca Guerra, C.1
Snijders, J.G.2
te Velde, G.3
Baerends, E.J.4
-
46
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
-
(1973)
Chem. Phys
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
48
-
-
0345491105
-
-
(b) 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
-
49
-
-
10944234613
-
-
(a) Swart, M.; Ehlers, A. W.; Lammertsma, K. Mol. Phys. 2004, 102, 2467.
-
(2004)
Mol. Phys
, vol.102
, pp. 2467
-
-
Swart, M.1
Ehlers, A.W.2
Lammertsma, K.3
-
52
-
-
28944442404
-
-
(d) Gonzales, J. M.; Allen, W. D.; Schaefer, H. F., III. J. Phys. Chem. A 2005, 109, 10613.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 10613
-
-
Gonzales, J.M.1
Allen, W.D.2
Schaefer III, H.F.3
-
53
-
-
2642544187
-
-
Gruning, M.; Gritsenko, O. V.; Baerends, E. J. J. Phys. Chem. A 2004, 108, 4459.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 4459
-
-
Gruning, M.1
Gritsenko, O.V.2
Baerends, E.J.3
-
55
-
-
84990672948
-
-
Fan, L.; Versluis, L.; Ziegler, T.; Baerends, E. J.; Ravenek, W. Int. J. Quantum Chem. Quantum Chem. Symp. 1988, S22, 173.
-
(1988)
Int. J. Quantum Chem. Quantum Chem. Symp
, vol.S22
, pp. 173
-
-
Fan, L.1
Versluis, L.2
Ziegler, T.3
Baerends, E.J.4
Ravenek, W.5
-
60
-
-
0034373424
-
-
Lipkuwitz, K. B, Boyd, D. B, Eds, Wiley-VCH: New York
-
(a) Bickelhaupt, F. M.; Baerends, E. J. In Reviews in Computational Chemistry; Lipkuwitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 2000; Vol. 15, pp 1-86.
-
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 1-86
-
-
Bickelhaupt, F.M.1
Baerends, E.J.2
-
63
-
-
33947202370
-
-
3Cl] moiety is kept frozen to its geometry in the RC, which is already slightly deformed with respect to the equilibrium geometry of isolated chloromethane because of the interaction with the chloride anion.
-
3Cl] moiety is kept frozen to its geometry in the RC, which is already slightly deformed with respect to the equilibrium geometry of isolated chloromethane because of the interaction with the chloride anion.
-
-
-
-
64
-
-
33947224794
-
-
For the role of steric repulsion in determining equilibrium geometries, see also: (a) Ref 15a.
-
For the role of steric repulsion in determining equilibrium geometries, see also: (a) Ref 15a.
-
-
-
-
65
-
-
0037138646
-
-
(b) Bickelhaupt, F. M.; DeKock, R. L.; Baerends, E. J. J. Am. Chem. Soc. 2002, 124, 1500.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 1500
-
-
Bickelhaupt, F.M.1
DeKock, R.L.2
Baerends, E.J.3
|