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Quantum Mechanical AB Initio Investigation of Metal-Ligand Interactions in Transition-Metal Carbonyl Complexes

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Metal-Ligand Interactions

Part of the book series: NATO ASI Series ((ASIC,volume 474))

Abstract

Quatunm ab initio calculations using effective core potentials (ECP) of the geometries and bpnd dissociation energies of transitional-metal carbonyl complexes of group 6, 8 and 10 elements are discussed. The geometries are optimized at the MP2 level of theory using valence basis sets of DZ+P quality. The bond dissociation energies are predicted at the CCSD(T) level of theory. The theoritical data are generally in good agreement with experimental values. The metal-ligand interactions are analyze using the topological analysis of the electron density distribution and the newly developed charge decomposition analysis (CDA) based upon fragment molecular orbitals.

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Authors and Affiliations

  1. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35032, Marburg, Germany

    G. Frenking, S. Dapprich, A. W. Ehlers, M. Otto & S. F. Vyboishchikov

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  1. G. Frenking
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  2. S. Dapprich
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  3. A. W. Ehlers
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  4. M. Otto
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  5. S. F. Vyboishchikov
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Editors and Affiliations

  1. Dipartimento di Chimica, Università della Calabria, Arcavacata di Rende, I-87030, Cosenza, Italy

    Nino Russo

  2. Département de Chimie, Université de Montréal, C.P. 6128 Succ. A, Montréal, H3C 3J7, Québec, Canada

    Dennis R. Salahub

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© 1996 Kluwer Academic Publishers

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Frenking, G., Dapprich, S., Ehlers, A.W., Otto, M., Vyboishchikov, S.F. (1996). Quantum Mechanical AB Initio Investigation of Metal-Ligand Interactions in Transition-Metal Carbonyl Complexes. In: Russo, N., Salahub, D.R. (eds) Metal-Ligand Interactions. NATO ASI Series, vol 474. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0155-1_8

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  • DOI: https://doi.org/10.1007/978-94-009-0155-1_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-6556-6

  • Online ISBN: 978-94-009-0155-1

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