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Volumn 633, Issue 1, 2003, Pages 15-19

Importance of σ-type hyperconjugation to the eclipsed structure of propylene

Author keywords

Ab initio; Conformational analysis; Hyperconjugation; Natural bond orbital; Propylene

Indexed keywords

METHYL GROUP; PROPYLENE; VINYL DERIVATIVE;

EID: 0042564584     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00283-5     Document Type: Article
Times cited : (15)

References (13)
  • 12
    • 0001552347 scopus 로고
    • Earlier study recommended the use of 6-311 g (3df, 2p) basis set in the conformation analysis of similar molecules. See: J. Leszcynski, L. Goodman, J. Chem. Phys. 99 (1993) 4867 We also found that the diffuse function does not significantly affect the calculated rotation barrier. In addition, we found that the zero point energy correction does not affect the conclusions from conformational analysis.
    • (1993) J. Chem. Phys. , vol.99 , pp. 4867
    • Leszcynski, J.1    Goodman, L.2
  • 13
    • 0000097150 scopus 로고    scopus 로고
    • P.V.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), Wiley, Chichester, 1998, pp. 1792-1811.
    • F. Weinhold, in: P.V.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), Natural Bond Orbital Methods, The Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, pp. 1792-1811.
    • (1998) Natural Bond Orbital Methods, The Encyclopedia of Computational Chemistry , pp. 1792-1811
    • Weinhold, F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.