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Volumn 731, Issue 1-3, 2005, Pages 101-106

Theoretical approach of steric effects in the Diels-Alder reaction

Author keywords

Ab initio calculations; DFT; Steric effect; Structure reactivity relations; Volume of substituent

Indexed keywords


EID: 26044470159     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.07.005     Document Type: Article
Times cited : (4)

References (15)
  • 2
    • 5344247073 scopus 로고
    • F and R are the constants evaluating, in the Hammett theory, respectively field/inductive and resonance effects of substituent as described by C.G. Swain, and E.C. Lupton Jr J. Am. Chem. Soc. 90 1968 4328 4337
    • (1968) J. Am. Chem. Soc. , vol.90 , pp. 4328-4337
    • Swain, C.G.1    Lupton Jr., E.C.2
  • 12
    • 84986533814 scopus 로고
    • The numerical integration is performed using the quadrature technique related to the AIM algorithm as included in link604 of Gaussian 98 with IOP(44) set to 4. Local modifications were introduced in order to obtain the electron population inside the envelope. This procedure is different from the Monte Carlo algorithm also available in Gaussian and described in: M.W. Wong, K.B. Wiberg and M.J. Frisch, J. Comput. Chem.16, (1995) p.385.
    • (1995) J. Comput. Chem. , vol.16 , pp. 385
    • Wong, M.W.1    Wiberg, K.B.2    Frisch, M.J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.