메뉴 건너뛰기




Volumn 8, Issue 10, 2006, Pages 2055-2058

Computational study and analysis of the kinetic isotope effects of the rearrangement of cis-bicyclo[4.2.0]oct-7-ene to cis,cis-cycloocta-1,3-diene

Author keywords

[No Author keywords available]

Indexed keywords


EID: 33744763967     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol060465f     Document Type: Article
Times cited : (19)

References (19)
  • 14
    • 33744731824 scopus 로고    scopus 로고
    • note
    • Active space was increased to include the C-H σ breaking bond in the sigmatropic shift.
  • 15
    • 33744734399 scopus 로고    scopus 로고
    • note
    • CASSCF(4,4) geometries were also computed. Only slight variations were observed between B3LYP- and CASSCF-based geometries and energies (see Supporting Information). We therefore include here only the results obtained with the more affordable density functional theory approach.
  • 18
    • 33744773572 scopus 로고    scopus 로고
    • note
    • See refs 1a and 1b and references therein.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.