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Volumn 43, Issue 12, 2004, Pages 3691-3696

DFT study of the geometry and energy order of the low singlet and triplet states of [d4-η5-CpMo(CO)2X] 16-electron complexes (X = halogen, CN, H, and CH3)

Author keywords

[No Author keywords available]

Indexed keywords

HALOGEN; METAL DERIVATIVE;

EID: 2942578970     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0354973     Document Type: Article
Times cited : (6)

References (53)
  • 41
    • 2942549387 scopus 로고    scopus 로고
    • note
    • The point Z in the figure is defined by the intersection point between the normal from the metal to the plane of the Cp ring. The Cp plane was defined using the coordinates of the symmetry unique carbon atom and the coordinates of the two carbons opposite to it.
  • 51
    • 0033553133 scopus 로고    scopus 로고
    • We note that the orbital energies are obtained from DFT calculations which tend to give negative energies for unoccupied MO. Such values are not necessarily physically meaningful. For a discussion see: Stowasser, R.; Hoffmann, R. J. Am. Chem. Soc. 1999, 121, 3414.
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 3414
    • Stowasser, R.1    Hoffmann, R.2
  • 52
    • 0000714026 scopus 로고    scopus 로고
    • (a) Poli, R. Chem. Rev. 1996, 96, 2135.
    • (1996) Chem. Rev. , vol.96 , pp. 2135
    • Poli, R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.