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Volumn 69, Issue 10, 2004, Pages 3493-3499

Hyperconjugation Effect in Substituted Methyl Boranes: An Orbital Deletion Procedure Analysis

Author keywords

[No Author keywords available]

Indexed keywords

BORON COMPOUNDS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; STABILIZATION; STEREOCHEMISTRY; SUBSTITUTION REACTIONS;

EID: 2442477372     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo035724i     Document Type: Article
Times cited : (25)

References (45)
  • 1
    • 0003489584 scopus 로고    scopus 로고
    • The Royal Society of Chemistry:, Cambridge, England
    • (a) Siebert, W. Advances in Boron Chemistry; The Royal Society of Chemistry:, Cambridge, England, 1997.
    • (1997) Advances in Boron Chemistry
    • Siebert, W.1
  • 8
    • 1542401325 scopus 로고
    • Conference on Hyperconjugation
    • (a) Conference on Hyperconjugation. Tetrahedron 1959, 5, 105.
    • (1959) Tetrahedron , vol.5 , pp. 105
  • 13
    • 0007667583 scopus 로고    scopus 로고
    • Schleyer, P. v. R., Ed.; John Wiley & Sons: Berlin
    • (d) Cramer, C. J. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; John Wiley & Sons: Berlin, 1998; pp 1294.
    • (1998) Encyclopedia of Computational Chemistry , pp. 1294
    • Cramer, C.J.1
  • 39
    • 2442576734 scopus 로고    scopus 로고
    • note
    • To make these specific basis functions deactivated in the molecular orbitals, we simply set their one-electron integrals a very high positive value (e.g., 5000 au) and assign zero to their overlap integrals with all other basis functions. Consequently, their molecular orbital coefficients in the occupied molecular orbitals become negligible and their contribution to the molecular energy vanishes.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.