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Volumn 30, Issue 12, 2011, Pages 3371-3377

Controlling the selectivity for C-H and C-CN bond activation at rhodium: A DFT examination of ligand effects

Author keywords

[No Author keywords available]

Indexed keywords

BOND ACTIVATION; CH-BOND ACTIVATION; ELECTRON-RICH; ISOCYANIDES; LIGAND EFFECT; METAL CENTERS; NEW RESULTS; RELATIVE ENERGIES; TRANSITION STATE; TRISPYRAZOLYLBORATE;

EID: 79959434612     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om2002602     Document Type: Article
Times cited : (33)

References (57)
  • 6
    • 0002583629 scopus 로고    scopus 로고
    • Murai, S. v., Ed.; Springer-Verlag: New York
    • For reviews of C-C bond activation by organometallic complexes, see: Murakami, M.; Ito, Y. In Topics in Organometallic Chemistry; Murai, S. v., Ed.; Springer-Verlag: New York, 1999; pp 97-129.
    • (1999) Topics in Organometallic Chemistry , pp. 97-129
    • Murakami, M.1    Ito, Y.2
  • 12
  • 29
    • 79959461544 scopus 로고    scopus 로고
    • We will quote free energies throughout the paper, as these reflect the experimental obervations. A table of electronic energies is included in the Supporting Information.
    • We will quote free energies throughout the paper, as these reflect the experimental obervations. A table of electronic energies is included in the Supporting Information.
  • 30
    • 79959453838 scopus 로고    scopus 로고
    • The original DFT calculations on the (dmpe)Ni system have been re-examined including polarization functions on nickel and these are the most accurate numbers. Reference 9a indicated that these polarization functions were employed, but re-examination of the log files indicated they were not. See the Supporting Information for details.
    • The original DFT calculations on the (dmpe)Ni system have been re-examined including polarization functions on nickel and these are the most accurate numbers. Reference 9a indicated that these polarization functions were employed, but re-examination of the log files indicated they were not. See the Supporting Information for details.
  • 48
    • 79959438637 scopus 로고    scopus 로고
    • The positive sign denotes that the barrier to C-H cleavage is favored over C-CN cleavage in the reaction.
    • The positive sign denotes that the barrier to C-H cleavage is favored over C-CN cleavage in the reaction.
  • 53
    • 21144470378 scopus 로고    scopus 로고
    • Gaussian, Inc., Wallingford, CT.
    • Frisch, M. J.; Gaussian03; Gaussian, Inc., Wallingford, CT, 2004.
    • (2004) Gaussian03
    • Frisch, M.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.