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Hybrid Quantum Mechanics/Molecular Mechanics Methods in Transition Metal Chemistry

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Organometallic Bonding and Reactivity

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 4))

Abstract

Hybrid quantum mechanics/molecular mechanics (QM/MM) methods are making a powerful entry in the field of computational organometallic chemistry. This chapter reviews the current status of the field. The methodological features more relevant to the organometallic chemist are briefly discussed, with special emphasis on the significance of geometry optimization within the hybrid QM/MM scheme. The peculiarities of the Integrated Molecular Orbital Molecular Mechanics (IMOMM) method, which is one of the most commonly applied, are presented in some detail. The published applications of hybrid QM/MM methods to transition metal chemistry are also reviewed. The presentation is classified by chemical topic, and results on structural problems, olefin polymerization, asymmetric dihydroxylation, agostic complexes and bioinorganic complexes are reviewed. The method is shown to be especially efficient in the quantitative introduction of steric effects. Its capabilities for the analysis of results, both in the quantitative separation of electronic and steric effects and in the identification of the atoms involved in steric effects, are emphasized.

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Authors and Affiliations

  1. Unitat de Química Física, Edifici C.n, Universitat Autònoma de Barcelona, E-08193, Bellaterra, Catalonia, Spain

    Feliu Maseras

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  1. Feliu Maseras
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Editors and Affiliations

  1. Dyson Perrins Laboratory, South Parks Road, Oxford, OX1 3QY

    John M. Brown

  2. Organisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany

    Peter Hofmann

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Maseras, F. (1999). Hybrid Quantum Mechanics/Molecular Mechanics Methods in Transition Metal Chemistry. In: Brown, J.M., Hofmann, P. (eds) Organometallic Bonding and Reactivity. Topics in Organometallic Chemistry, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-69707-1_5

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  • DOI: https://doi.org/10.1007/3-540-69707-1_5

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