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Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes

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Molecular Modeling and Dynamics of Bioinorganic Systems

Part of the book series: NATO ASI Series ((ASHT,volume 41))

Abstract

The advent of rapid molecular modeling techniques has revolutionized the use of computers in chemical research. One result of the success of molecular modeling is the feasability of asking increasingly intimate questions about the potential energy surfaces for molecules of escalating complexity. These developments place pressure on the development of new empirical force field methods, particularly in the areas of transition metal modeling and the modeling of chemical reactions. In this paper we review the application of valence bond concepts to the qualitative understanding of molecular geometries of transition metal complexes. Furthermore, we demonstrate how valence bond concepts can be extended to a molecular mechanics description of bond-breaking and -making processes.

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Authors and Affiliations

  1. Department of Chemistry, University of Wisconsin, 1101 W. University Ave., Madison, WI, 53706, USA

    Clark R. Landis, Timothy K. Firman, Thomas Cleveland & Daniel M. Root

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  1. Clark R. Landis
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  2. Timothy K. Firman
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  3. Thomas Cleveland
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  4. Daniel M. Root
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Editors and Affiliations

  1. Department of Chemistry, University of Florence, Florence, Italy

    Lucia Banci

  2. Anorganisch-Chemisches Institut, Universität Heidelberg, Heidelberg, Germany

    Peter Comba

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Landis, C.R., Firman, T.K., Cleveland, T., Root, D.M. (1997). Extending Molecular Mechanics Methods to the Descriptions of Transition Metal Complexes and Bond-Making and -Breaking Processes. In: Banci, L., Comba, P. (eds) Molecular Modeling and Dynamics of Bioinorganic Systems. NATO ASI Series, vol 41. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5171-9_3

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  • DOI: https://doi.org/10.1007/978-94-011-5171-9_3

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