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Volumn 105, Issue 26, 2001, Pages 6333-6341

Mechanism of the vinylcyclopropane-cyclopentene rearrangement studied by quasiclassical direct dynamics

Author keywords

[No Author keywords available]

Indexed keywords

QUASICLASSICAL DIRECT DYNAMICS;

EID: 0035812115     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010464z     Document Type: Article
Times cited : (64)

References (49)
  • 9
    • 33751002091 scopus 로고    scopus 로고
    • note
    • Nendel et al. (ref 5b) report a shallow biradical minimum with (U)-B3LYP/6-31G* that disappears at the (4,4)-CASSCF/6-31G* level with ZPE correction using DFT frequencies.
  • 31
    • 0011638512 scopus 로고    scopus 로고
    • note
    • A very shallow minimum lies near (0, 180) at an energy 4.45 kcal/ mol below TS13, with a structure that deviates from (0, 180) by a 5° conrotatory double rotation. The ZPE-corrected barrier to conrotatory cyclization is 0.1 kcal/mol.
  • 33
    • 33751020298 scopus 로고    scopus 로고
    • a General Chemical Dynamics and Semiempirical Direct Dynamics Computer Program. To be released
    • Peslherbe, G. H.; Bolton, K.; Doubleday, C.; Hase, W. L. VENUS-MOPAC, a General Chemical Dynamics and Semiempirical Direct Dynamics Computer Program. To be released.
    • VENUS-MOPAC
    • Peslherbe, G.H.1    Bolton, K.2    Doubleday, C.3    Hase, W.L.4
  • 35
    • 0000153863 scopus 로고
    • VENUS 96
    • is an enhanced version of MERCURY
    • VENUS 96 is an enhanced version of MERCURY: Hase, W. L.; QCPE 1983, 3, 453.
    • (1983) QCPE , vol.3 , pp. 453
    • Hase, W.L.1
  • 36
    • 0000260891 scopus 로고
    • MOPAC 7.0
    • a General Molecular Orbital Package
    • (a) Stewart, J. J. P. MOPAC 7.0, a General Molecular Orbital Package, QCPE 1993, 455.
    • (1993) QCPE , pp. 455
    • Stewart, J.J.P.1
  • 44
    • 0011628648 scopus 로고    scopus 로고
    • note
    • Table S7 of the Supporting Information gives information on trajectories that proceed through an anti biradical conformation. The product yields and ratios are grouped according to trajectories that do, and those that do not, proceed via an anti conformation.
  • 45
    • 0011574029 scopus 로고    scopus 로고
    • note
    • Constant angular velocity is rigorously expected only for free rotation of a symmetric group like methyl, for which the reduced moment of inertia does not depend on the torsion angle.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.