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Volumn 45, Issue 31, 2006, Pages 5207-5210

"Naked" Ga+ and In+ as pure acceptor ligands: Structure and bonding of [GaPt(GaCp*)4][BAr F]

Author keywords

Density functional calculations; Gallium; Group 13 elements; Metalloids; Platinum

Indexed keywords

CHEMICAL BONDS; GALLIUM; INDIUM; METALLOIDS; PLATINUM; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

EID: 33747266391     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200601007     Document Type: Article
Times cited : (51)

References (52)
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    • 2): 0.0701 and 0.1000 (all data). CCDC-601480 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam. ac.uk/data_request/cif.
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    • note
    • + ions in this reaction.
  • 36
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    • note
    • orb(a″) value; all calculations were carried out at the BP86 level:
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    • Internal Report, Vrije Universiteit Amsterdam, Niederlande, in Dutch
    • An auxiliary set of s, p, d, f, and g STOs was used to fit the molecular densities and to represent the Coulomb and exchange potentials accurately in each SCF cycle: e) J. Krijn, E. J. Baerends, Fit Functions in the HFS-Method, Internal Report, Vrije Universiteit Amsterdam, Niederlande, 1984 (in Dutch).
    • (1984) Fit Functions in the HFS-Method
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    • (Eds.: K. B. Lipkowitz, D. B. Boyd), Wiley-VCH, New York
    • All calculations were performed using the program package ADF: f) F. M. Bickelhaupt, E. J. Baerends, Reviews in Computational Chemistry, Vol. 15 (Eds.: K. B. Lipkowitz, D. B. Boyd), Wiley-VCH, New York, 2000, p. 1;
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    • Bickelhaupt, F.M.1    Baerends, E.J.2
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    • The atomic partial charges were calculated by using the Hirshfeld method: F. L. Hirshfeld, Theor. Chim. Acta 1977, 44, 129.
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    • note
    • π for orbitals possessing σ and π symmetry. Further details and a description of the method are found in references [15f,g] and [18].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.