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Volumn 110, Issue 41, 2006, Pages 11711-11716

Structure and stability of networked metallofullerenes of the transition metals

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; DOPING (ADDITIVES); ELECTRIC PROPERTIES; FULLERENES; MOLECULAR STRUCTURE;

EID: 33751349416     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064071h     Document Type: Article
Times cited : (11)

References (54)
  • 33
    • 0004067957 scopus 로고
    • Schaefer, H. F., III, Ed.; Modern Theoretical Chemistry Series; Plenum Press: New York
    • Dunning, T. H., Jr.; Hay, P. J. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Modern Theoretical Chemistry Series; Plenum Press: New York, 1977.
    • (1977) Methods of Electronic Structure Theory
    • Dunning Jr., T.H.1    Hay, P.J.2
  • 37
    • 33751328569 scopus 로고    scopus 로고
    • note
    • Different reference Lewis structures were tried in the NBO analysis in order to assess the stability of the computed M-C π-bond orders. For M = Y, Pd, and Pt, the π-bond order of the M-C bonds was found to be effectively zero and a Lewis structure with three metal-carbon single bonds represents the best description of the metal attachment to the carbon network. This is also the structure arrived at by the NBO program when run in unsupervised mode. For metals of group 4-6, a reference Lewis structure with three metal-carbon double bonds was specified. Although the latter structure does not represent the optimal solution found by the NBO program, all the three bonds contain a significant π component and specification of this Lewis structure does not affect the corresponding σ-bond orders. Finally, for the metals of group 7-9, only the M-C2 bond was found to contain a significant π component and a reference Lewis structure with two metal-carbon single bonds and one double bond was thus specified for these metals.
  • 38
    • 33751319214 scopus 로고    scopus 로고
    • note
    • 60, ∠ = 12.0°.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.