SCOPUS 정보 검색 플랫폼

Journal of the American Chemical Society

Volumn 119, Issue 23, 1997, Pages 5373-5383

An energetically feasible mechanism for the activation of the C-H bond by the 16-electron CpM(PH3)(CH3)+ (M = Rh, Ir) complex. A theoretical study

(2) Su, Ming Der a Chu, San Yan a

a NATIONAL TSING HUA UNIVERSITY (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL BINDING; ELECTRON TRANSPORT; MOLECULAR INTERACTION; OXIDATION REDUCTION REACTION; PHASE TRANSITION; REACTION ANALYSIS; THEORY; TRANSPORT KINETICS;

EID: 0030757238 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja961847r Document Type: Article

Times cited : (86)

References (53)

1
- 0000418997
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1975) Acc. Chem. Res. , vol.8 , pp. 113
- Parshall, G.W.¹

2
- 0000058263
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1984) Science , vol.223 , pp. 902
- Bergman, R.G.¹

3
- 0020495095
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (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) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1989) Activation and Functionalization of Alkanes
- Hill, C.L.¹

5
- 0002260973
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1985) Inorg. Chim. Acta , vol.100 , pp. 41
- Halpern, J.¹

6
- 0011672481
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1986) New J. Chem. , vol.10 , pp. 9
- Ephritikhine, M.¹

7
- 0002654739
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1989) Acc. Chem. Res. , vol.22 , pp. 91
- Jones, W.D.¹ Feher, F.J.²

8
- 0042728760
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1990) Chem. Rev. , vol.90 , pp. 403
- Ryabov, A.D.¹

9
- 0003548222
- VCH Publishers. Inc.: New York
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1990) Selective Hydrocarbon Activation, Principles and Progress
- Davies, J.A.¹ Watson, P.L.² Liebman, J.F.³ Greenberg, A.⁴

10
- 0000798201
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1990) J. Organomet. Chem. , vol.400 , pp. 273
- Bergman, R.G.¹

11
- 4143146214
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1991) Chem. Rev. , vol.91 , pp. 823
- Koga, N.¹ Morokuma, K.²

12
- 0344791553
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1991) Chem. Rev. , vol.91 , pp. 651
- Ziegler, T.¹

13
- 0011682067
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1992) Adv. Chem. Ser. , vol.230 , pp. 211
- Bergman, R.G.¹

14
- 0000313458
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1992) Science , vol.255 , pp. 315
- Wasserman, E.P.¹ Moore, C.B.² Bergman, R.G.³

15
- 33745385639
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1993) Angew. Chem., Int. Ed. Engl. , vol.32 , pp. 789
- Crabtree, R.H.¹

16
- 0011564958
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1995) Angew. Chem., Int. Ed. Engl. , vol.34 , pp. 1937
- Schroder, D.¹ Schwarz, H.²

17
- 0040268573
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1994) Coord. Chem. Rev. , vol.132 , pp. 155
- Lees, A.J.¹ Purwoko, A.A.²

18
- 0000820085
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1995) Acc. Chem. Res. , vol.28 , pp. 154
- Amdtsen, B.A.¹ Bergman, R.G.² Mobley, T.A.³ Peterson, T.H.⁴

19
- 0001312501
- For reviews, see: (a) Parshall, G. W. Acc. Chem. Res. 1975, 8, 113. (b) Bergman, R. G. Science 1984, 223, 902. (c) Janowicz, A. H.; Perima, R. A.; Buchanan, J. M.; Kovac, C. A.; Struker, J. M.; Wax, M. J.; Bergman, R. G. Pure Appl. Chem. 1984, 56, 13. (d) Hill, C. L. Activation and Functionalization of Alkanes; Wiley: New York, 1989. (e) Halpern, J. Inorg. Chim. Acta 1985, 100, 41. (f) Ephritikhine, M. New J. Chem. 1986, 10, 9. (g) Jones, W. D.; Feher, F. J. Acc. Chem. Res. 1989, 22, 91. (h) Ryabov, A. D. Chem. Rev. 1990, 90, 403. (i) Davies, J. A.; Watson, P. L.; Liebman, J. F.; Greenberg, A. Selective Hydrocarbon Activation, Principles and Progress; VCH Publishers. Inc.: New York, 1990. (J) Bergman, R. G. J. Organomet. Chem. 1990, 400, 273. (k) Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823. (l) Ziegler, T. Chem. Rev. 1991, 91, 651. (m) Bergman, R. G. Adv. Chem. Ser. 1992, 230, 211. (n) Wasserman, E. P.; Moore, C. B.; Bergman, R. G. Science 1992, 255, 315. (o) Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1993, 32, 789. (p) Schroder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1937. (q) Lees, A. J.; Purwoko, A. A. Coord. Chem. Rev. 1994, 132, 155. (r) Amdtsen, B. A.; Bergman, R. G.; Mobley, T. A.; Peterson, T. H. Acc. Chem. Res. 1995, 28, 154. (s) Ziegler, T. Can. J. Chem. 1995, 73, 743.
- (1995) Can. J. Chem. , vol.73 , pp. 743
- Ziegler, T.¹

20
- 0038656521
- and references therein
- (a) Arndtsen, B. A.; Bergman, R. G. Science 1995, 270, 1970 and references therein.
- (1995) Science , vol.270 , pp. 1970
- Arndtsen, B.A.¹ Bergman, R.G.²

21
- 0029810550
- (b) Lohrenz, J. C.; Jacobsen, H. Angew. Chem., Int. Ed. Engl. 1996, 35, 1305.
- (1996) Angew. Chem., Int. Ed. Engl. , vol.35 , pp. 1305
- Lohrenz, J.C.¹ Jacobsen, H.²

22
- 0020766699
- (a) Janowicz, A. H.; Bergman, R. G. J. Am. Chem. Soc. 1983, 105, 3929.
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 3929
- Janowicz, A.H.¹ Bergman, R.G.²

23
- 0000058263
- (b) Bergman, R. G. Science 1984, 223, 902.
- (1984) Science , vol.223 , pp. 902
- Bergman, R.G.¹

24
- 33845469339
- (c) Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1984, 106, 1650.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 1650
- Jones, W.D.¹ Feher, F.J.²

25
- 33845550850
- (a) Watsen, P. L. J. Am. Chem. Soc. 1983, 105, 6491.
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 6491
- Watsen, P.L.¹

26
- 19944399016
- (b) Watsen, P. L.; Parshall, G. W. Acc. Chem. Res. 1985, 18, 51.
- (1985) Acc. Chem. Res. , vol.18 , pp. 51
- Watsen, P.L.¹ Parshall, G.W.²

27
- 0000033555
- (c) Fendrick, C. M.; Marks, T. J. J. Am. Chem. Soc. 1984, 106, 425.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 425
- Fendrick, C.M.¹ Marks, T.J.²

28
- 0030038637
- An excellent and short paper was published when this manuscript was submitted. Strout, D. L.; Zaric, S.; Niu, S.; Hall, M. B. J. Am. Chem. Soc. 1996, 118, 6068.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 6068
- Strout, D.L.¹ Zaric, S.² Niu, S.³ Hall, M.B.⁴

29
- 0001381215
- (a) Bach, R. D.; Andres, J. L.; Su, M.-D.; McDouall, J. J. W. 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

30
- 0000441850
- (b) Bach, R. D.; Su, M.-D.; Aldabagh, E.; Andres, J. L.; Schlegel, H. B. 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

31
- 0001732270
- (c) Bach, R. D.; Su, M.-D. J. Am. Chem. Soc. 1994, 116, 10103.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 10103
- Bach, R.D.¹ Su, M.-D.²

32
- 84985520810
- Hoffmann, R. Angew. Chem., Int. Ed. Engl. 1982, 21, 711.
- (1982) Angew. Chem., Int. Ed. Engl. , vol.21 , pp. 711
- Hoffmann, R.¹

33
- 0000175908
- (a) Hoffmann, P. Angew. Chem. 1977, 89, 551.
- (1977) Angew. Chem. , vol.89 , pp. 551
- Hoffmann, P.¹

34
- 33845559268
- (b) Schilling, B. E. R.; Hoffmann, R.; Lichtenberger, D. L. J. Am. Chem. Soc. 1979, 101, 585.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 585
- Schilling, B.E.R.¹ Hoffmann, R.² Lichtenberger, D.L.³

35
- 0000345823
- (c) Schilling, B. E. R.; Hoffmann, R.; Faller, J. W. J. Am. Chem. Soc. 1979, 101, 592.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 592
- Schilling, B.E.R.¹ Hoffmann, R.² Faller, J.W.³

36
- 0003620473
- Academic Press: New York
- (a) For a discussion, see: Jorgensen, W. L.; Salem, L. The Organic Chemist's Book of Orbitals; Academic Press: New York, 1973.
- (1973) The Organic Chemist's Book of Orbitals
- Jorgensen, W.L.¹ Salem, L.²

37
- 0001361113
- (b) Meredith, C.; Hamilton, T. P.; Schaefer, H. F., III J. Phys. Chem. 1992, 96, 9250.
- (1992) J. Phys. Chem. , vol.96 , pp. 9250
- Meredith, C.¹ Hamilton, T.P.² Schaefer III, H.F.³

38
- 1842300249
- note
- In this work, we shall use the σ/π nomenclature (see ref 6) to describe the reaction trajectory and define the axis of attack of the valence orbital on the central metal.

39
- 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. Petersson, J. A. Montgomery, K. Raghavachari, M. A. AlLaham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. 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, and 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 Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Allaham, 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 more..

40
- 84986439201
- Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
- (1982) J. Comput. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

41
- 6944251055
- Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

42
- 33845281259
- (a) 4193, (b) 7007
- Sosa, C.; Schlegel, H. B. J. Am. Chem. Soc. 1987, 109, (a) 4193, (b) 7007.
- (1987) J. Am. Chem. Soc. , vol.109
- Sosa, C.¹ Schlegel, H.B.²

43
- 27344448074
- Hay, J. P.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
- (1985) J. Chem. Phys. , vol.82 , pp. 299
- Hay, J.P.¹ Wadt, W.R.²

44
- 0006073669
- Hay, J. P.; Wadt, W. R. J. Chem. Phys. 1985, 82, 284.
- (1985) J. Chem. Phys. , vol.82 , pp. 284
- Hay, J.P.¹ Wadt, W.R.²

45
- 0001869943
- Schaefer, H. F., Ed.; Plenum: New York
- Dunning, T. H.; Hay, P. J. Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum: New York, 1976; pp 1-28.
- (1976) Modern Theoretical Chemistry , pp. 1-28
- Dunning, T.H.¹ Hay, P.J.²

46
- 0011682081
- Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. J. Chem. Phys. 1987, 87, 5968.
- (1987) J. Chem. Phys. , vol.87 , pp. 5968
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.J.³

47
- 1842289618
- In press
- For a theoretical study of the oxidative additions of the 16-electron CpML systems using the FMO model presented in this work see: Su, M.-D.; Chu, S.-Y. J. Phys. Chem. In press.
- J. Phys. Chem.
- Su, M.-D.¹ Chu, S.-Y.²

48
- 0001152063
- Su, M.-D. Inorg. Chem. 1995, 34, 3829.
- (1995) Inorg. Chem. , vol.34 , pp. 3829
- Su, M.-D.¹

49
- 0004105855
- John Wiley & Sons Inc.: New York
- (a) Shaik, S.; Schlegel, H. B.; Wolfe, S. Theoretical Aspects of Physical Organic Chemistry; John Wiley & Sons Inc.: New York, 1992.
- (1992) Theoretical Aspects of Physical Organic Chemistry
- Shaik, S.¹ Schlegel, H.B.² Wolfe, S.³

50
- 0003471868
- John Wiley & Sons Inc.: New York
- (b) Pross, A. Theoretical and Physical principles of Organic Reactivity; John Wiley & Sons Inc.: New York, 1995.
- (1995) Theoretical and Physical Principles of Organic Reactivity
- Pross, A.¹

51
- 1842288404
- Submitted for publication
- 4 systems at the B3LYP/LANL2DZ level. See: Su, M.-D.; Chu, S.-Y. Submitted for publication.
- Su, M.-D.¹ Chu, S.-Y.²

52
- 0029962350
- Siegbahn, P. E. M. J. Am. Chem. Soc. 1996, 118, 1487.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 1487
- Siegbahn, P.E.M.¹

53
- 1842367134
- Manuscript in preparation
- Su, M.-D.; Chu, S.-Y. Manuscript in preparation.
- Su, M.-D.¹ Chu, S.-Y.²

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