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  • 1
    Electronic Resource
    Electronic Resource
    Calculation of transition metal compounds using an extension of the CNDO-formalism (1980)
    Springer
    Theoretical chemistry accounts 57 (1980), S. 181-207 
    Details
    ISSN: 1432-2234
    Keywords: Transition metal compounds ; Multiple metal-metal bonds ; Extended CNDO
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A recently developed extension of the CNDO-method is used to study the electronic structure of a number of binuclear transition metal carbonyls and carboxylates with fourfold or quasi-fourfold symmetry. The results are compared to those available from nonempirical calculations. Special attention is paid to the nature of the metal-metal bond. Connections with qualitative MO-considerations allow a fairly general discussion of metal-metal bonding in binuclear transition metal complexes with basic fourfold symmetry. A few, up to now unknown, but possibly existing, complexes are considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554101
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Calculation of transition metal compounds using an extension of the CNDO formalism (1979)
    Springer
    Theoretical chemistry accounts 51 (1979), S. 145-162 
    Details
    ISSN: 1432-2234
    Keywords: Transition metal compounds ; Adsorbate systems ; Extended CNDO
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An extended CNDO formalism for the treatment of large transition metal cluster systems is presented. After a detailed discussion of parametrization it is applied to a family of compounds, namely to Co(CO) 4 − , Co2(CO)8, Co4(CO)12, Mn2(CO)10. The results can be interpreted in the light of simple electron counting rules and additionally allow detailed insight in bonding capabilities of large metal cluster systems. Bridged and unbridged clusters are compared and the results are extrapolated to surface systems. In the case of Co4(CO)12 two possible stereoisomers of symmetryC 3v andT d are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554098
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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