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Volumn 21, Issue 26, 2002, Pages 5847-5851

Theoretical studies on the mechanism of the tropo-inversion of the BIPHEP-RuCl2/DPEN complex using the ONIOM method

Author keywords

[No Author keywords available]

Indexed keywords

LIGANDS;

EID: 0038001971     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om020215c     Document Type: Article
Times cited : (27)

References (46)
  • 21
    • 0031038136 scopus 로고    scopus 로고
    • Mikami, K.; Matsukawa, S. Nature 1997, 385, 613-615; Enantiomer 1996, 1, 69-73.
    • (1997) Nature , vol.385 , pp. 613-615
    • Mikami, K.1    Matsukawa, S.2
  • 22
    • 0031038136 scopus 로고    scopus 로고
    • Mikami, K.; Matsukawa, S. Nature 1997, 385, 613-615; Enantiomer 1996, 1, 69-73.
    • (1996) Enantiomer , vol.1 , pp. 69-73
  • 33
    • 0037876612 scopus 로고    scopus 로고
    • note
    • The SCF calculation failed to converge when the medium model 1 was used as a target model calculated at higher level in the ONIOM method.
  • 43
    • 0038214133 scopus 로고    scopus 로고
    • note
    • As shown in the medium model TS1bs, solvent coordination on the Ru center in the real model TS2b should decrease the activation energy.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.