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

II. Metal to metal bonding in binuclear transition metal compounds

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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.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie der Universität zu Köln, Deutschland

    Hans-Joachim Freund, Bernhard Dick & Georg Hohlneicher

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  1. Hans-Joachim Freund
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  2. Bernhard Dick
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  3. Georg Hohlneicher
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Freund, HJ., Dick, B. & Hohlneicher, G. Calculation of transition metal compounds using an extension of the CNDO-formalism. Theoret. Chim. Acta 57, 181–207 (1980). https://doi.org/10.1007/BF00554101

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  • DOI: https://doi.org/10.1007/BF00554101

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