메뉴 건너뛰기




Volumn 5, Issue 1, 1999, Pages 198-207

A theoretical model for the orientation of 16-electron [CpML] insertion into the C-H bond of propane and cyclopropane and its regio- and stereoselectivity

Author keywords

C H activation; Density functional calculations; Insertions; Oxidative additions

Indexed keywords

ALKANE; CARBON; CYCLOPROPANE; HYDROCARBON; HYDROGEN; PROPANE;

EID: 0032900529     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19990104)5:1<198::AID-CHEM198>3.0.CO;2-5     Document Type: Article
Times cited : (33)

References (72)
  • 1
    • 0000418997 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • ref.[1d], Chapt. 6
    • c) ref.[1d], Chapt. 6.
  • 17
    • 0024784225 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 34
    • 0345090668 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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.
  • 49
    • 0001483648 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 57
    • 0003676669 scopus 로고
    • (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
  • 63
    • 0345522179 scopus 로고    scopus 로고
    • See: ref.[13a], p. 17
    • See: ref.[13a], p. 17.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.