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Volumn 44, Issue 23, 2005, Pages 3617-3620

Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds

Author keywords

Bonding analysis; Conjugation; Density functional calculations; Energy decomposition analysis; Hyperconjugation

Indexed keywords

BUTADIENE; CHEMICAL BONDS; DECOMPOSITION; OLEFINS;

EID: 20644440401     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200500452     Document Type: Article
Times cited : (83)

References (44)
  • 5
    • 20644462899 scopus 로고    scopus 로고
    • note
    • The energy values shown in Equations (1)-(6) were taken from reference [4].
  • 19
    • 20644449585 scopus 로고    scopus 로고
    • personal communication
    • -1 in ref. [4] is a typographical error (P. von R. Schleyer, personal communication).
    • Schleyer, P.V.R.1
  • 38
    • 20644471474 scopus 로고    scopus 로고
    • ref. [10a]
    • The EDA calculations were performed using the program package ADF: a) ref. [10a];
  • 39
    • 20644465506 scopus 로고    scopus 로고
    • ref. [10b]
    • b) ref. [10b];
  • 40
    • 4243553426 scopus 로고
    • The calculations were carried out at the BP86 level: c) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 43
    • 0003990093 scopus 로고
    • Vrije Universiteit Amsterdam, The Netherlands, Internal Report (in Dutch)
    • An auxiliary set of s, p, d, f and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle: f) J. Krijn, E. J. Baerends, Fit Functions in the HFS-Method, Vrije Universiteit Amsterdam, The Netherlands, 1984, Internal Report (in Dutch).
    • (1984) Fit Functions in the HFS-Method
    • Krijn, J.1    Baerends, E.J.2
  • 44
    • 20644433429 scopus 로고    scopus 로고
    • note
    • orb.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.