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Volumn 69, Issue 11, 1996, Pages 3047-3057

A Theoretical Study on the Oxidative Addition of a Si-H σ-Bond to [MCI(CO)(PH3)2] (M=Rh or Ir). Similarities to and Differences from [M′(PH3)2] (M′=Pd or Pt) and [RhCl(PH3)2]

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EID: 0000037985     PISSN: 00092673     EISSN: None     Source Type: Journal    
DOI: 10.1246/bcsj.69.3047     Document Type: Article
Times cited : (17)

References (66)
  • 1
    • 0000829913 scopus 로고
    • ed by S. Patai and Z. Rappoport, John Wiley & Sons Ltd., New York
    • For instance: a) I. Ojima, in "The Chemistry of Organic Silicon Compounds," ed by S. Patai and Z. Rappoport, John Wiley & Sons Ltd., New York (1989), p. 1479 ; b) T. D. Tilley, in "The Chemistry of Organic Silicon Compounds," ed by S. Patai and Z. Rappoport, John Wiley & Sons Ltd., New York (1989), p. 1415.
    • (1989) "The Chemistry of Organic Silicon Compounds," , pp. 1479
    • Ojima, I.1
  • 2
    • 0001418043 scopus 로고
    • ed by S. Patai and Z. Rappoport, John Wiley & Sons Ltd., New York
    • For instance: a) I. Ojima, in "The Chemistry of Organic Silicon Compounds," ed by S. Patai and Z. Rappoport, John Wiley & Sons Ltd., New York (1989), p. 1479 ; b) T. D. Tilley, in "The Chemistry of Organic Silicon Compounds," ed by S. Patai and Z. Rappoport, John Wiley & Sons Ltd., New York (1989), p. 1415.
    • (1989) "The Chemistry of Organic Silicon Compounds," , pp. 1415
    • Tilley, T.D.1
  • 49
    • 0344759013 scopus 로고
    • d=0.05 tken from the works by Schaefer and co-workers; for instance: G. Vacek, B. T. Colegrove, and H. F. Schaefer, J. Am. Chem. Soc., 113, 3192 (1991); R. S. Grev, H. F. Schaefer, and K. M. Baines, J. Am. Chem. Soc., 112, 9458 (1990).
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 3192
    • Vacek, G.1    Colegrove, B.T.2    Schaefer, H.F.3
  • 50
    • 0000097976 scopus 로고
    • d=0.05 tken from the works by Schaefer and co-workers; for instance: G. Vacek, B. T. Colegrove, and H. F. Schaefer, J. Am. Chem. Soc., 113, 3192 (1991); R. S. Grev, H. F. Schaefer, and K. M. Baines, J. Am. Chem. Soc., 112, 9458 (1990).
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 9458
    • Grev, R.S.1    Schaefer, H.F.2    Baines, K.M.3
  • 57
    • 2742600895 scopus 로고    scopus 로고
    • note
    • The geometry of TS is intermediate between the reactant and the product. Moreover, one eigenvector with a negative eigenvalue was obtained from diagonalization of the Hessian matrix, and it involves the M-Si, M-H, and Si-H bond distances as its large components. Thus, although the IRC calculation was not carried out due to the large size of reaction system, the geometry of TS seems to be on the way connecting the reactant and the product.
  • 61
    • 2742595299 scopus 로고    scopus 로고
    • note
    • 3 are at a trans to each other in both 3 and IrP1.
  • 62
    • 2742614194 scopus 로고    scopus 로고
    • note
    • π triplet state was calculated with the UHF/BS-II method: A(M-H) and A(M-P) were rather arbitrarily taken to be 1.6 and 2.3 Å respectively;
  • 63
    • 2742593028 scopus 로고    scopus 로고
    • note
    • 3 bonds. This is consistent with their population changes (see discussion on the electron redistribution). The reason is still ambiguous and further investigation on the role of s orbital is necessary.
  • 64
    • 2742534985 scopus 로고    scopus 로고
    • private communication.
    • N. Koga, private communication.
    • Koga, N.1
  • 66
    • 2742564549 scopus 로고    scopus 로고
    • note
    • 3 bond energies.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.