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Calculation of transition metal compounds using an extension of the CNDO formalism

I. Method of calculation and application to mono-, di- and tetranuclear compounds

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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.

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  1. Lehrstuhl für Theoretische Chemie der Universität zu Köln, D-5000, Köln, Federal Republic of Germany

    Hans-Joachim Freund & Georg Hohlneicher

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  1. Hans-Joachim Freund
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  2. Georg Hohlneicher
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Freund, HJ., Hohlneicher, G. Calculation of transition metal compounds using an extension of the CNDO formalism. Theoret. Chim. Acta 51, 145–162 (1979). https://doi.org/10.1007/BF00554098

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  • DOI: https://doi.org/10.1007/BF00554098

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