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Volumn 286, Issue 2-3, 2009, Pages 104-111

Dissociation of fluorotoluene molecular ions: A theoretical study

Author keywords

Benzylium; DFT calculation; RRKM calculation; Substitution effect; Tropylium

Indexed keywords


EID: 70249087610     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2009.07.007     Document Type: Article
Times cited : (6)

References (38)
  • 27
    • 70249090124 scopus 로고    scopus 로고
    • NIST Chemistry WebBook, NIST Standard Reference Database Number 69, In: P.J. Linstrom, W.G. Mallard (Eds.).
    • NIST Chemistry WebBook, NIST Standard Reference Database Number 69, In: P.J. Linstrom, W.G. Mallard (Eds.).
  • 36
    • 70249135717 scopus 로고    scopus 로고
    • note
    • It is estimated that the approximation of choice of one TS for the rate-determining step underestimates the rate constants of the forward and reverse isomerization between 2a and 3a by a factor of two. However, this does not affect the results of the present kinetic analysis
  • 37
    • 70249130970 scopus 로고    scopus 로고
    • note
    • Even though the energy differences are close to the uncertainty of the present calculations, the presence of the reverse barriers, meaning tighter TSs, makes these channels still less important than the direct H{radical dot} loss from 4a


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.