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Journal Article

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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Citation

Freund, H.-J., Dick, B., & Hohlneicher, G. (1980). Calculation of Transition Metal Compounds Using an Extension of the CNDO-Formalism, II. Metal to Metal Bonding in Binuclear Transition Metal Compounds. Theoretica Chimica Acta, 57(3), 181-207. doi:10.1007/BF00554101.


Cite as: https://hdl.handle.net/21.11116/0000-000E-82B6-1
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.