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  • Chatt and Wilkinson's scheme  (1)
  • Ni(CO)4  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 42 (1976), S. 207-212 
    ISSN: 1432-2234
    Keywords: Nickel complexes ; Chatt and Wilkinson's scheme
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The electronic structure and the conformational analysis of some Ni(PX3)4 (X = F, OCH3, Cl, CH3, H) complexes are investigated within the framework of the previously described extended CNDO/2 method in order to interpret their magneto-optical behaviour and to propose a suitable scheme for the electronic content of a metal-ligand (σ + π) dative bond. Chatt and Wilkinson's pattern, used up to now, is criticized and a new scheme is proposed which — taking accurately the role of electronegativity into account and abiding by Pauling's principle of electroneutrality — fits well the sets of available physico-chemical data and allows us to understand whyab initio bonds overlap populations as well as IR force constants are low for any metal-ligand (σ + π) dative bond.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-2234
    Keywords: Transition metals ; Ni(CO)4 ; Ni(PF3)4
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An extension of the CNDO/2 formalism, similar to the method of Clack, Hush and Yandle but with a different parametrisation, is proposed for investigating the electronic structure of transition metal complexes. The results for Ni(CO)4 and Ni(PF3)4 agree well with those ofab initio calculations and with some experimental data. Such a semi-empirical approach may be performed, usingab initio results as reference data, in order to interpret the physical and chemical behaviour of largeseries of complexes in their ground state.
    Type of Medium: Electronic Resource
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