-
7
-
-
0001586773
-
-
(a) Wayner, D. D. M.; Lusztyk, E.; Page, D.; Ingold, K. U.; Mülder , P. Laarhoven, L. J. J. A.; Aldrich, H. S. J. Am. Chem. Soc. 1995, 117, 8737.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 8737
-
-
Wayner, D.D.M.1
Lusztyk, E.2
Page, D.3
Ingold, K.U.4
Mülder, P.5
Laarhoven, L.J.J.A.6
Aldrich, H.S.7
-
8
-
-
0000128449
-
-
(b) Mülder, P.; Saastad, O. W.; Griller, D. J. Am. Chem. Soc. 1988, 110, 4090.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 4090
-
-
Mülder, P.1
Saastad, O.W.2
Griller, D.3
-
10
-
-
0025290259
-
-
Lind, J.; Shen, X.; Eriksen, T. E.; Merényi, G. J. Am. Chem. Soc. 1990, 112, 479.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 479
-
-
Lind, J.1
Shen, X.2
Eriksen, T.E.3
Merényi, G.4
-
13
-
-
3343022127
-
-
Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. No. 1.
-
(1988)
J. Phys. Chem. Ref. Data
, vol.17
, Issue.1 SUPPL.
-
-
Lias, S.G.1
Bartmess, J.E.2
Liebman, J.F.3
Holmes, J.L.4
Levin, R.D.5
Mallard, W.G.6
-
15
-
-
0024302933
-
-
Mackie, J. C.; Doolan, K. R.; Nelson, P. F. J. Phys. Chem. 1989, 93, 664.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 664
-
-
Mackie, J.C.1
Doolan, K.R.2
Nelson, P.F.3
-
18
-
-
84986791355
-
-
(b) Colussi, A. J.; Zabel, F.; Senson, S. W. Int. J. Chem. Kinet. 1977, 9, 161.
-
(1977)
Int. J. Chem. Kinet.
, vol.9
, pp. 161
-
-
Colussi, A.J.1
Zabel, F.2
Senson, S.W.3
-
19
-
-
27644495824
-
-
(c) DeFrees, D. J.; Melver, R. J., Jr.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 3334.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 3334
-
-
DeFrees, D.J.1
Melver Jr., R.J.2
Hehre, W.J.3
-
20
-
-
0003921987
-
-
Reidel: Dordrecht
-
Viehe, H. G., Janousek, Z., Merenyi, R., Eds.; Substituent Effects in Radical Chemistry; Reidel: Dordrecht, 1986.
-
(1986)
Substituent Effects in Radical Chemistry
-
-
Viehe, H.G.1
Janousek, Z.2
Merenyi, R.3
-
21
-
-
3342931848
-
-
In ref 14, p 171
-
(a) Arnold, D. R. In ref 14, p 171.
-
-
-
Arnold, D.R.1
-
27
-
-
3342876918
-
-
In ref 14, p 245
-
(a) Creary, X. In ref 14, p 245.
-
-
-
Creary, X.1
-
29
-
-
37049099725
-
-
(c) Dincturk, S.; Jackson, R. A.; Townson, H.; Agirbas, H.; Bellingham, N. C.; March, G. J. J. Chem. Soc., Perkin Trans. 2 1981, 1121.
-
(1981)
J. Chem. Soc., Perkin Trans. 2
, pp. 1121
-
-
Dincturk, S.1
Jackson, R.A.2
Townson, H.3
Agirbas, H.4
Bellingham, N.C.5
March, G.J.6
-
33
-
-
0000631476
-
-
(a) Suryan, M. M.; Kafafi, S. A.; Stein, S. E. J. Am. Chem. Soc. 1989, 111, 1423.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 1423
-
-
Suryan, M.M.1
Kafafi, S.A.2
Stein, S.E.3
-
34
-
-
0000451316
-
-
(b) Suryan, M. M.; Kafafi, S. A.; Stein, S. E. J. Am. Chem. Soc. 1989, 111, 4594.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 4594
-
-
Suryan, M.M.1
Kafafi, S.A.2
Stein, S.E.3
-
35
-
-
0001321916
-
-
(a) Arends, I. W. C. E.; Louw, R.; Mülder, P. J. Phys. Chem. 1993, 97, 7914.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 7914
-
-
Arends, I.W.C.E.1
Louw, R.2
Mülder, P.3
-
36
-
-
0000129279
-
-
(b) Jonsson, M.; Lind. J.; Reitberger, T.; Eriksen, T. E.; Merényi, G. J. Phys. Chem. 1993, 97, 8229.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 8229
-
-
Jonsson, M.1
Lind, J.2
Reitberger, T.3
Eriksen, T.E.4
Merényi, G.5
-
38
-
-
0004032955
-
-
Kochi, J. K., Ed.; Wiley: New York
-
(a) O'Neal, H. E.; Benson, S. W. In Free Radicals; Kochi, J. K., Ed.; Wiley: New York, 1973; Vol. II.
-
(1973)
Free Radicals
, vol.2
-
-
O'Neal, H.E.1
Benson, S.W.2
-
45
-
-
0001297061
-
-
(e) Nau, W. M.; Harrer, H. M.; Adam, W. J. Am. Chem. Soc. 1994, 116, 10972.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10972
-
-
Nau, W.M.1
Harrer, H.M.2
Adam, W.3
-
46
-
-
0000991234
-
-
(a) Pross, A.; Radom, L.; Taft, R. W. J. Org. Chem. 1980, 45, 818.
-
(1980)
J. Org. Chem.
, vol.45
, pp. 818
-
-
Pross, A.1
Radom, L.2
Taft, R.W.3
-
47
-
-
33847085442
-
-
(b) Pross, A.; Radom, L.; Riggs, N. V. J. Am. Chem. Soc. 1980, 102, 2253.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 2253
-
-
Pross, A.1
Radom, L.2
Riggs, N.V.3
-
50
-
-
0021098253
-
-
(e) Reynolds, W. F.; Dais, P.; Maclntyre, D. W.; Topsom, R. D.; Marriott, S.; Nagy-Felsobuki, E. V.; Taft, R. W. J. Am. Chem. Soc. 1983, 105, 378.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 378
-
-
Reynolds, W.F.1
Dais, P.2
Maclntyre, D.W.3
Topsom, R.D.4
Marriott, S.5
Nagy-Felsobuki, E.V.6
Taft, R.W.7
-
51
-
-
0001303851
-
-
Bordwell, F. G.; Zhang, X.-M.; Satish, A. V.; Cheng, J.-P. J. Am. Chem. Soc. 1994, 116, 6605.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 6605
-
-
Bordwell, F.G.1
Zhang, X.-M.2
Satish, A.V.3
Cheng, J.-P.4
-
52
-
-
0000134807
-
-
Wu, Y.-D.; Wong, C.-L.; Chan, K. W. K.; Ji, G.-Z.; Jiang, X.-K. J. Org. Chem. 1996, 61, 746.
-
(1996)
J. Org. Chem.
, vol.61
, pp. 746
-
-
Wu, Y.-D.1
Wong, C.-L.2
Chan, K.W.K.3
Ji, G.-Z.4
Jiang, X.-K.5
-
54
-
-
3342947950
-
-
DMol 2.2, Biosym, Technology Inc., San Diego, CA.
-
DMol 2.2, Biosym, Technology Inc., San Diego, CA.
-
-
-
-
55
-
-
0042113153
-
-
For leading references of DFT see: (a) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Universtiy Press: New York, 1989. (c) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. (d) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991. (f) Ziegler, T. Chem. Rev. 1991, 91, 651. (g) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
56
-
-
0003569570
-
-
Oxford Universtiy Press: New York
-
For leading references of DFT see: (a) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Universtiy Press: New York, 1989. (c) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. (d) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991. (f) Ziegler, T. Chem. Rev. 1991, 91, 651. (g) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
-
(1989)
Density Functional Theory of Atoms and Molecules
-
-
Parr, R.G.1
Yang, W.2
-
57
-
-
51149210200
-
-
For leading references of DFT see: (a) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Universtiy Press: New York, 1989. (c) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. (d) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991. (f) Ziegler, T. Chem. Rev. 1991, 91, 651. (g) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
-
(1989)
Rev. Mod. Phys.
, vol.61
, pp. 689
-
-
Jones, R.O.1
Gunnarsson, O.2
-
58
-
-
0003442182
-
-
Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York
-
For leading references of DFT see: (a) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Universtiy Press: New York, 1989. (c) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. (d) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991. (f) Ziegler, T. Chem. Rev. 1991, 91, 651. (g) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
-
(1991)
Density Functional Methods in Chemistry
-
-
Parr, R.G.1
Yang, W.2
-
59
-
-
0344791553
-
-
For leading references of DFT see: (a) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Universtiy Press: New York, 1989. (c) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. (d) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991. (f) Ziegler, T. Chem. Rev. 1991, 91, 651. (g) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
-
(1991)
Chem. Rev.
, vol.91
, pp. 651
-
-
Ziegler, T.1
-
60
-
-
77956779984
-
-
For leading references of DFT see: (a) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Universtiy Press: New York, 1989. (c) Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689. (d) Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991. (f) Ziegler, T. Chem. Rev. 1991, 91, 651. (g) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2155
-
-
Becke, A.D.1
-
62
-
-
0004133516
-
-
Gaussian, Inc.; Pittsburgh, PA
-
Gaussian 92/DFT, Revision F.2: Frisch, M. J.; Trucks, G. W.; Gordon, M. H.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc.; Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92/DFT, Revision F.2
-
-
Frisch, M.J.1
Trucks, G.W.2
Gordon, M.H.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
64
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
-
(1988)
Phys. Rev.
, vol.B37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
65
-
-
16444375810
-
-
Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5612
-
-
Johnson, B.G.1
Gill, P.M.W.2
Pople, J.A.3
-
67
-
-
3342899509
-
-
The DND basis set derives from the addition of a set of d orbitals atoms other than hydrogen. It is equivalent to the 6-31G* basis set
-
The DND basis set derives from the addition of a set of d orbitals atoms other than hydrogen. It is equivalent to the 6-31G* basis set.
-
-
-
-
71
-
-
48549109739
-
-
For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
-
(1984)
THEOCHEM
, vol.19
, pp. 267
-
-
Konschin, H.1
-
72
-
-
48549109739
-
-
For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
-
THEOCHEM
, pp. 303
-
-
-
73
-
-
48549109739
-
-
For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
-
THEOCHEM
, pp. 311
-
-
-
74
-
-
0001323488
-
-
For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
-
(1983)
Theochem
, vol.14
, pp. 213
-
-
Konschin, H.1
-
75
-
-
48549109739
-
-
For earlier calculations on phenol and anisole, see: (a) Konschin, H. THEOCHEM 1984 , 19, 267; (b) 303; (c) 311. (d) Konschin, H. Theochem 1983, 14, 213; (e) 225.
-
Theochem
, pp. 225
-
-
-
77
-
-
85085781245
-
-
note
-
2Me conformation. For example, the conformation with S-Me eclipsed coplanar with the benzene ring results in a spin delocalization of 0.04 units.
-
-
-
-
78
-
-
0039717023
-
-
Parker, V. D.; Cheng, J.-P.; Handoo, K. L. Acta Chem. Scand. 1993, 47, 1144.
-
(1993)
Acta Chem. Scand.
, vol.47
, pp. 1144
-
-
Parker, V.D.1
Cheng, J.-P.2
Handoo, K.L.3
-
81
-
-
85085781506
-
-
2Me substituent is excluded in Figure 2c
-
2Me substituent is excluded in Figure 2c.
-
-
-
-
82
-
-
0004097648
-
-
University of Wisconsin, Madison
-
NBO Version 3.1: Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weihold, F. University of Wisconsin, Madison.
-
NBO Version 3.1
-
-
Glendening, E.D.1
Reed, A.E.2
Carpenter, J.E.3
Weihold, F.4
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