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Volumn 104, Issue 1, 2000, Pages 121-129

Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst: Static and Dynamic Quantum Mechanics/Molecular Mechanics Study

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001615334     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992607b     Document Type: Article
Times cited : (75)

References (94)
  • 55
    • 85037513141 scopus 로고    scopus 로고
    • In general the corrections are found to be near the entropic limit of approximately 13 kcal/mol at 300 K. See also refs 6c and 9c
    • In general the corrections are found to be near the entropic limit of approximately 13 kcal/mol at 300 K. See also refs 6c and 9c.
  • 60
    • 85037495811 scopus 로고
    • Ph.D. Thesis, Free University, Amsterdam, The Netherlands
    • (c) Baerends, E. J. Ph.D. Thesis, Free University, Amsterdam, The Netherlands, 1975.
    • (1975)
    • Baerends, E.J.1
  • 64
    • 0003990093 scopus 로고
    • Department of Theoretical Chemistry, Free University: Amsterdam. The Netherlands
    • (c) Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method; Department of Theoretical Chemistry, Free University: Amsterdam. The Netherlands, 1984.
    • (1984) Fit Functions in the HFS Method
    • Krijn, J.1    Baerends, E.J.2
  • 72
    • 85037504942 scopus 로고    scopus 로고
    • Ph.D. Thesis, University of Calgary, Canada
    • (b) Woo, T. K. Ph.D. Thesis, University of Calgary, Canada, 1998.
    • (1998)
    • Woo, T.K.1
  • 84
  • 86
    • 85037511118 scopus 로고    scopus 로고
    • note
    • rot throughout the slow growth simulation.
  • 87
    • 85037515371 scopus 로고    scopus 로고
    • note
    • Unfortunately, constrained QM/MM frequency calculations at the capture transition states of 2 and 3 could not be performed. Therefore, we have not estimated the free energy barrier of capture from frequency calcultions of models 2 and 3.
  • 88
    • 85037514455 scopus 로고    scopus 로고
    • The exception here is that the multiple time step procedure was not applied
    • The exception here is that the multiple time step procedure was not applied.
  • 89
    • 85037515598 scopus 로고    scopus 로고
    • With mass rescaling the ficticious time scale is equivalent to approximately 1.5 ps
    • With mass rescaling the ficticious time scale is equivalent to approximately 1.5 ps.
  • 93
    • 85037500571 scopus 로고    scopus 로고
    • note
    • COSMO calculations have been performed on the pure QM model 1, using the gas-phase optimized structures of the π-complex, ethene and the metal alkyl complexes. Since, the cavitation free energy has not been considered, the value given (2.7 kcal/mol) is a high estimate.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.