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Volumn 108, Issue 15, 2004, Pages 2874-2883

Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon-Carbon Double and Triple Bonds

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTATIONAL METHODS; ENTHALPY; METHANOL;

EID: 2342567190     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036375z     Document Type: Article
Times cited : (127)

References (40)
  • 28
    • 2342466184 scopus 로고    scopus 로고
    • Bacskay, G. B. Unpublished work
    • (b) Bacskay, G. B. Unpublished work.
  • 32
    • 2342561218 scopus 로고    scopus 로고
    • note
    • Factors of 2, 3, 4 and 5 in A or k correspond to differences in log A or log k of 0.3, 0.5, 0.6 and 0.7, respectively.
  • 36
    • 2342544184 scopus 로고    scopus 로고
    • note
    • ‡ for the solution phase. Previously, we used the gas-phase formulae to calculate this quantity. However, this ignores the additional contribution from the derivatives of the partition functions that correspond to the motion of the solvent and also the interaction of the solvent with the solute. These errors could be substantial and render it difficult to predict accurate solution-phase activation energies from such gas-phase calculations. Given this problem, in the present work we apply the gas-phase correction in its entirety to the solution-phase values in order to preserve the experimental gas-phase/solution-phase difference, which we will discuss separately
  • 38
    • 0010801495 scopus 로고
    • For a discussion of the differences between solution-phase and gas-phase kinetics, see for example: Ben-Nun, M.; Levine, R. D. Int. Rev. Phys. Chem. 1995, 14, 215-270.
    • (1995) Int. Rev. Phys. Chem. , vol.14 , pp. 215-270
    • Ben-Nun, M.1    Levine, R.D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.