메뉴 건너뛰기




Volumn 100, Issue 40, 1996, Pages 16162-16168

Carbon-carbon rotational barriers in butane, 1-butene, and 1,3-butadiene

Author keywords

[No Author keywords available]

Indexed keywords


EID: 33748885435     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9621742     Document Type: Article
Times cited : (121)

References (52)
  • 1
    • 0003323222 scopus 로고
    • Molecular Mechanics
    • American Chemical Society: Washington, DC
    • Burkert, U.; Allinger, N. L. Molecular Mechanics; ACS Monograph 177; American Chemical Society: Washington, DC, 1982.
    • (1982) ACS Monograph 177
    • Burkert, U.1    Allinger, N.L.2
  • 27
    • 36449002592 scopus 로고
    • Curtiss, L. A.; Carpenter, J. E.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1992, 96, 9030. G2 is effectively a QCISD-(T)/6-311+G(3df,2p) calculation carried out using the MP2/6-31G* geometry, plus corrections for the zero-point energy and a higher level correction. The latter will cancel in all the comparisons in the present study.
    • (1992) J. Chem. Phys. , vol.96 , pp. 9030
    • Curtiss, L.A.1    Carpenter, J.E.2    Raghavachari, K.3    Pople, J.A.4
  • 28
    • 0038269037 scopus 로고    scopus 로고
    • † geometries, a complete basis set explanation based on a MP2/6-311++G(3df,2p) calculation, and higher order corrections based on MP4(SDQ)/6-31+G(2d,p) and QCISD(T)/6-31+G. It also includes correction for the zero-point energy and a higher order correction. The latter will cancel in all the comparisons in this study.
    • (1996) J. Chem. Phys. , vol.104 , pp. 2598
    • Ochterski, J.W.1    Petersson, G.A.2    Montgomery, J.A.3
  • 30
    • 85033036984 scopus 로고    scopus 로고
    • note
    • More detailed structural data are available in the supporting information.
  • 35
    • 85033039621 scopus 로고    scopus 로고
    • note
    • The potential function obtained in this case was V (kcal/mol) = 2.1800 + 0.6665 cos θ + 0.2425 cos 2θ + 1.862 cos 3θ + 0.1747 cos 4θ + 0.1877 cos 5θ + 0.1668 cos 6θ + 1.1076 cos 7θ + 0.0804 cos 8θ + 0.0311 cos 9θ + 0.254 cos 10θ + 0.0160 cos 11θ.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.