-
1
-
-
0000418997
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1975)
Acc. Chem. Res.
, vol.8
, pp. 113
-
-
Parshall, G.W.1
-
2
-
-
0000058263
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1984)
Science
, vol.223
, pp. 902
-
-
Bergman, R.G.1
-
3
-
-
0020495095
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1984)
Pure Appl. Chem.
, vol.56
, pp. 13
-
-
Janowicz, A.H.1
Perima, R.A.2
Buchanan, J.M.3
Kovac, C.A.4
Struker, J.M.5
Wax, M.J.6
Bergman, R.G.7
-
4
-
-
0004281404
-
-
Wiley, New York
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1989)
Activation and Functionalization of Alkanes
-
-
Hill, C.L.1
-
5
-
-
0002260973
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1985)
Irorg. Chim. Acta
, vol.100
, pp. 41
-
-
Halpern, J.1
-
6
-
-
0011672481
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1986)
New J. Chem.
, vol.10
, pp. 9
-
-
Ephritikhine, M.1
-
7
-
-
0002654739
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1989)
Acc. Chem. Res.
, vol.22
, pp. 91
-
-
Jones, W.D.1
Feher, F.J.2
-
8
-
-
0042728760
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1990)
Chem. Rev.
, vol.90
, pp. 403
-
-
Ryahov, A.D.1
-
9
-
-
0003548222
-
-
VCH, New York
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1990)
Selective Hydrocarbon Activation, Principles and Progress
-
-
Davies, J.A.1
Watson, P.L.2
Liebman, J.F.3
Greenberg, A.4
-
10
-
-
0011682067
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1992)
Adv. Chem. Series
, vol.230
, pp. 211
-
-
Bergman, R.G.1
-
11
-
-
0000329525
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1993)
Angew. Chem.
, vol.105
, pp. 828
-
-
Crabtree, R.H.1
-
12
-
-
33745385639
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1993)
Angew. Chem. Int. Ed. Engl.
, vol.32
, pp. 789
-
-
-
13
-
-
0000820085
-
-
For reviews see: a) G. W. Parshall, Acc. Chem. Res. 1975, 8, 113; b) R. G. Bergman, Science 1984, 223, 902; c) A. H. Janowicz, R. A. Perima, J. M. Buchanan, C. A. Kovac, J. M. Struker, M. J. Wax, R. G. Bergman, Pure Appl. Chem. 1984, 56, 13; d) C. L. Hill, Activation and Functionalization of Alkanes, Wiley, New York, 1989; e) J. Halpern, Irorg. Chim. Acta 1985, 100, 41; f) M. Ephritikhine, New J. Chem. 1986, 10, 9; g) W. D. Jones, F. J. Feher, Acc. Chem. Res. 1989, 22, 91; h) A. D. Ryahov, Chem. Rev. 1990, 90, 403; i) J. A. Davies, P. L. Watson, J. F. Liebman, A. Greenberg, Selective Hydrocarbon Activation, Principles and Progress, VCH, New York, 1990; j) R. G. Bergman, Adv. Chem. Series 1992, 230, 211; k) R. H. Crabtree, Angew. Chem. 1993, 105, 828; Angew. Chem. Int. Ed. Engl. 1993, 32, 789; l) B. A. Amdtsen, R. G. Bergman, T. A. Mobley, T. H. Peterson, Acc. Chem. Res. 1995, 28, 154.
-
(1995)
Acc. Chem. Res.
, vol.28
, pp. 154
-
-
Amdtsen, B.A.1
Bergman, R.G.2
Mobley, T.A.3
Peterson, T.H.4
-
16
-
-
0344692202
-
-
ref.[1d], Chapt. 6
-
c) ref.[1d], Chapt. 6.
-
-
-
-
17
-
-
0024784225
-
-
Several theoretical studies have been aimed at examining the chemistry of methane C-H bonds with a 16-electron [CpML] complex, see: a) T. Ziegler, V. Tschinke, L. Fan, A. D. Becke, J. Am. Chem. Soc. 1989, 111, 9177; b) J. Song, M. B. Hall, Organometallics 1993, 12, 3118; c) D. G. Musaev, K. Morokuma, J. Am. Chem. Soc. 1995, 117, 799; d) P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487; e) R. Jimenez-Catano, M. B. Hall, Organometallics 1996, 15, 1889.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 9177
-
-
Ziegler, T.1
Tschinke, V.2
Fan, L.3
Becke, A.D.4
-
18
-
-
0000854022
-
-
Several theoretical studies have been aimed at examining the chemistry of methane C-H bonds with a 16-electron [CpML] complex, see: a) T. Ziegler, V. Tschinke, L. Fan, A. D. Becke, J. Am. Chem. Soc. 1989, 111, 9177; b) J. Song, M. B. Hall, Organometallics 1993, 12, 3118; c) D. G. Musaev, K. Morokuma, J. Am. Chem. Soc. 1995, 117, 799; d) P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487; e) R. Jimenez-Catano, M. B. Hall, Organometallics 1996, 15, 1889.
-
(1993)
Organometallics
, vol.12
, pp. 3118
-
-
Song, J.1
Hall, M.B.2
-
19
-
-
0000100168
-
-
Several theoretical studies have been aimed at examining the chemistry of methane C-H bonds with a 16-electron [CpML] complex, see: a) T. Ziegler, V. Tschinke, L. Fan, A. D. Becke, J. Am. Chem. Soc. 1989, 111, 9177; b) J. Song, M. B. Hall, Organometallics 1993, 12, 3118; c) D. G. Musaev, K. Morokuma, J. Am. Chem. Soc. 1995, 117, 799; d) P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487; e) R. Jimenez-Catano, M. B. Hall, Organometallics 1996, 15, 1889.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 799
-
-
Musaev, D.G.1
Morokuma, K.2
-
20
-
-
0029962350
-
-
Several theoretical studies have been aimed at examining the chemistry of methane C-H bonds with a 16-electron [CpML] complex, see: a) T. Ziegler, V. Tschinke, L. Fan, A. D. Becke, J. Am. Chem. Soc. 1989, 111, 9177; b) J. Song, M. B. Hall, Organometallics 1993, 12, 3118; c) D. G. Musaev, K. Morokuma, J. Am. Chem. Soc. 1995, 117, 799; d) P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487; e) R. Jimenez-Catano, M. B. Hall, Organometallics 1996, 15, 1889.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 1487
-
-
Siegbahn, P.E.M.1
-
21
-
-
0001522219
-
-
Several theoretical studies have been aimed at examining the chemistry of methane C-H bonds with a 16-electron [CpML] complex, see: a) T. Ziegler, V. Tschinke, L. Fan, A. D. Becke, J. Am. Chem. Soc. 1989, 111, 9177; b) J. Song, M. B. Hall, Organometallics 1993, 12, 3118; c) D. G. Musaev, K. Morokuma, J. Am. Chem. Soc. 1995, 117, 799; d) P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487; e) R. Jimenez-Catano, M. B. Hall, Organometallics 1996, 15, 1889.
-
(1996)
Organometallics
, vol.15
, pp. 1889
-
-
Jimenez-Catano, R.1
Hall, M.B.2
-
29
-
-
0001361113
-
-
Academic Press, New York
-
a) For a discussion, see: W. L. Jorgensen, L. Salem, The Organic Chemist's Book of Orbitals, Academic Press, New York, 1973; b) C. Meredith, T. P. Hamilton, H. F. Schaefer, III, J. Phys. Chem. 1992, 96, 9250.
-
(1973)
The Organic Chemist's Book of Orbitals
-
-
Jorgensen, W.L.1
Salem, L.2
-
30
-
-
0001361113
-
-
a) For a discussion, see: W. L. Jorgensen, L. Salem, The Organic Chemist's Book of Orbitals, Academic Press, New York, 1973; b) C. Meredith, T. P. Hamilton, H. F. Schaefer, III, J. Phys. Chem. 1992, 96, 9250.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 9250
-
-
Meredith, C.1
Hamilton, T.P.2
Schaefer H.F. III3
-
31
-
-
0001381215
-
-
a) R. D. Bach, J. L. Andres, M.-D. Su, J. J. W. McDouall, J. Am. Chem. Soc. 1993, 115, 5768;
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5768
-
-
Bach, R.D.1
Andres, J.L.2
Su, M.-D.3
McDouall, J.J.W.4
-
32
-
-
0000441850
-
-
b) R. D. Bach, M.-D. Su, E. Aldabagh, J. L. Andres, H. B. Schlegel, J. Am. Chem. Soc. 1993, 115, 10237;
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 10237
-
-
Bach, R.D.1
Su, M.-D.2
Aldabagh, E.3
Andres, J.L.4
Schlegel, H.B.5
-
34
-
-
0345090668
-
-
3)] and [CpRh(PH3)] at the B3LYP/LANL2DZ level can be found in ref.[4a]
-
3)] and [CpRh(PH3)] at the B3LYP/LANL2DZ level can be found in ref.[4a].
-
-
-
-
45
-
-
0345090664
-
-
However, Periana and Bergman (ref. [2b]) suggested that, in contrast to our results, insertion occurs initially into all the C-H bonds of the alkane, but that then even at very low temperatures the secondary insertion products rearrange quickly, and intramolecularly, to the primary products
-
However, Periana and Bergman (ref. [2b]) suggested that, in contrast to our results, insertion occurs initially into all the C-H bonds of the alkane, but that then even at very low temperatures the secondary insertion products rearrange quickly, and intramolecularly, to the primary products.
-
-
-
-
46
-
-
0004105855
-
-
Wiley, New York, USA
-
a) S. Shaik, H. B. Schlegel, S. Wolfe, Theoretical Aspects of Physical Organic Chemistry, Wiley, New York, USA, 1992;
-
(1992)
Theoretical Aspects of Physical Organic Chemistry
-
-
Shaik, S.1
Schlegel, H.B.2
Wolfe, S.3
-
49
-
-
0001483648
-
-
R. Hoffmann, Angew. Chem. 1982, 94, 725; Angew. Chem. Int. Ed. Engl. 1982, 21, 711.
-
(1982)
Angew. Chem.
, vol.94
, pp. 725
-
-
Hoffmann, R.1
-
50
-
-
84985520810
-
-
R. Hoffmann, Angew. Chem. 1982, 94, 725; Angew. Chem. Int. Ed. Engl. 1982, 21, 711.
-
(1982)
Angew. Chem. Int. Ed. Engl.
, vol.21
, pp. 711
-
-
-
52
-
-
33645923956
-
-
σo* was used, in which the triplet state was calculated at B3LYP/LANL2DZ with the singlet geometry of the same level. Also see Methods of Calculation.
-
Methods of Calculation
-
-
-
53
-
-
0003849456
-
-
American Chemical Society, Washington. Thus, these barrier values might be underestimated by as much as several kilocalories per mole. It is believed that using the more sophisticated theory with larger basis sets should be essential. Nevertheless, the energies obtained at the B3LYP/LANL2DZ level can, at least, provide reliably qualitative conclusions
-
b) It has to be emphasized that the calculated DFT barrier heights are often, if anything, too low, see: Chemical Applications of Density Functional Theory (Eds.: A. Laird, R. B. Ross, T. Ziegler), American Chemical Society, Washington. 1996. Thus, these barrier values might be underestimated by as much as several kilocalories per mole. It is believed that using the more sophisticated theory with larger basis sets should be essential. Nevertheless, the energies obtained at the B3LYP/LANL2DZ level can, at least, provide reliably qualitative conclusions.
-
(1996)
Chemical Applications of Density Functional Theory
-
-
Laird, A.1
Ross, R.B.2
Ziegler, T.3
-
56
-
-
33751392215
-
-
P. W. Seakins, M. J. Pilling, J. T. Niiranen, D. Gutman, L. N. Krasnoperov, J. Phys. Chem. 1992, 96, 9847.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 9847
-
-
Seakins, P.W.1
Pilling, M.J.2
Niiranen, J.T.3
Gutman, D.4
Krasnoperov, L.N.5
-
57
-
-
0003676669
-
-
(Eds.: P. W. N. M. van Leeuwen, K. Morokuma, J. H. van Lenthe), Kluwer Academic Publishers, Dordrecht, and references therein
-
See an excellent review: P. E. M. Siegbahn, M. R. A. Blomberg, Theoretical Aspects of Homogeneous Catalysis (Eds.: P. W. N. M. van Leeuwen, K. Morokuma, J. H. van Lenthe), Kluwer Academic Publishers, Dordrecht, 1995, and references therein.
-
(1995)
Theoretical Aspects of Homogeneous Catalysis
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
-
59
-
-
33845184915
-
-
a) J. J. Russell, S. M. Senkan, J. A. Seetula, D. Gutman, J. Phys. Chem. 1989, 93, 5184;
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 5184
-
-
Russell, J.J.1
Senkan, S.M.2
Seetula, J.A.3
Gutman, D.4
-
60
-
-
11944271464
-
-
b) K. M. Ervin, S. Gronert, S. E. Barlow, M. K. Gilles, A. G. Harrison, V. M. Bierbaum, C. H. DePuy, W. C. Lineberger, G. B. Ellison, J. Am. Chem. Soc. 1990, 112, 5750.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 5750
-
-
Ervin, K.M.1
Gronert, S.2
Barlow, S.E.3
Gilles, M.K.4
Harrison, A.G.5
Bierbaum, V.M.6
Depuy, C.H.7
Lineberger, W.C.8
Ellison, G.B.9
-
61
-
-
36549101574
-
-
D. P. Baldwin, M. A. Buntine, D. W. Chandler, J. Chem. Phys. 1990, 93, 6578.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 6578
-
-
Baldwin, D.P.1
Buntine, M.A.2
Chandler, D.W.3
-
63
-
-
0345522179
-
-
See: ref.[13a], p. 17
-
See: ref.[13a], p. 17.
-
-
-
-
66
-
-
0345491105
-
-
b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785;
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
71
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh PA
-
Gaussian 94, Revision B.2: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. E. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian Inc., Pittsburgh PA, 1995.
-
(1995)
Gaussian 94, Revision B.2
-
-
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
Peterson, G.A.9
Montgomery, 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
Nanayakara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.E.24
Replogle, 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
Gonzalez, C.34
Pople, J.A.35
more..
-
72
-
-
0003568278
-
-
(Ed.: H. F. Schaefer), Plenum, New York
-
T. H. Dunning, P. J. Hay, Modern Theoretical Chemistry (Ed.: H. F. Schaefer), Plenum, New York, 1976, pp. 1-28.
-
(1976)
Modern Theoretical Chemistry
, pp. 1-28
-
-
Dunning, T.H.1
Hay, P.J.2
|