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Volumn 692, Issue 1-3, 2007, Pages 299-306

Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; COMPLEXATION; DISCRETE FOURIER TRANSFORMS; ETHYLENE; REACTION KINETICS;

EID: 33845648560     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2006.06.049     Document Type: Article
Times cited : (20)

References (63)
  • 55
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian Inc., Pittsburgh, PA
    • Pople J.A., et al. gaussian 98 and 03 (1998), Gaussian Inc., Pittsburgh, PA
    • (1998) gaussian 98 and 03
    • Pople, J.A.1
  • 58
    • 33845666653 scopus 로고    scopus 로고
    • note
    • 60). This result seems against our expectation that the stronger M-C interaction leads to the shorter C-C distance.
  • 59
    • 33845650255 scopus 로고    scopus 로고
    • note
    • The M-P distance is overestimated here, because the d polarization function is omitted in the basis set for P to save the computation time.
  • 60
    • 33845653117 scopus 로고    scopus 로고
    • note
    • *) values decrease in the order 1 > 2 > 3. In evaluation of this overlap integral, the minimal basis set was employed for the metal atom.
  • 63
    • 33845613604 scopus 로고    scopus 로고
    • note
    • * orbital populations change mainly due to the donation and back-donation interactions.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.