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Volumn 54, Issue 22, 1998, Pages 6123-6134

DFT computational study of the epoxidation of olefins with dioxiranes

Author keywords

Dioxiranes; Epoxidation; Transition states

Indexed keywords

ARTICLE; CHEMICAL BOND; CONFORMATIONAL TRANSITION; ENTHALPY; EPOXIDATION; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

EID: 84961979182     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4020(98)00305-6     Document Type: Article
Times cited : (23)

References (40)
  • 37
    • 84962435231 scopus 로고    scopus 로고
    • note
    • 38.
  • 39
    • 84962365618 scopus 로고    scopus 로고
    • note
    • 39.The final very good accord between computational and experimental absolute values, which is certainly better than expected, should not be overemphasized. It might well be the result, al least in part, of accidental compensation of errors in evaluation of gas phase (Becke3-LYP parametrization and basis set used) and solvation energies (due to approximations in the Tomasi procedure). New data are necessary to confirm or disprove the excellent performance of DFT methods in evaluating absolute values.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.