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Volumn 64, Issue 2, 1999, Pages 540-546

Density functional theory calculations of the effect of fluorine substitution on the kinetics of cyclopropylcarbinyl radical ring openings

Author keywords

[No Author keywords available]

Indexed keywords

FLUORINE; FUNCTIONAL GROUP; RADICAL;

EID: 0033593459     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo981594f     Document Type: Article
Times cited : (34)

References (54)
  • 24
    • 0344502793 scopus 로고    scopus 로고
    • note
    • rxn.
  • 30
    • 0344502791 scopus 로고    scopus 로고
    • note
    • 8,9 a slightly more stable geometry of cyclopropylcarbinyl radical was obtained at UHF/6-31G* level of theory, whereas, at the same level of theory, the same geometries for transition-state and ring opening product were obtained. The single-point energies of product at both MP2/6-31G* and PMP2/6-31G* levels of theory differ somewhat from the data in those papers, with our data being more consistent with those in ref 10.
  • 42
    • 0000610760 scopus 로고
    • Hudlicky, M., Pavlath, A. E., Eds.; ACS Monograph 187; American Chemical Society: Washington, DC
    • Smart, B. E. In Chemistry of Organic Fluorine Compounds II; Hudlicky, M., Pavlath, A. E., Eds.; ACS Monograph 187; American Chemical Society: Washington, DC, 1995; pp 979-1010.
    • (1995) Chemistry of Organic Fluorine Compounds , vol.2 , pp. 979-1010
    • Smart, B.E.1
  • 43
    • 0344502782 scopus 로고    scopus 로고
    • Values for the trans-isomer are very similar: barriers, 4.2 kcal/ mol (distal) and 6.8 kcal/mol (proximal); heat of reaction, -6.7 kcal/ mol for both
    • Values for the trans-isomer are very similar: barriers, 4.2 kcal/ mol (distal) and 6.8 kcal/mol (proximal); heat of reaction, -6.7 kcal/ mol for both.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.