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Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis

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Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Part of the book series: Structure and Bonding ((STRUCTURE,volume 112))

Abstract

The applications of hybrid DFT/molecular mechanics (DFT/MM) methods to the study of reactions catalyzed by transition metal complexes are reviewed. Special attention is given to the processes that have been studied in more detail, such as olefin polymerization, rhodium hydrogenation of alkenes, osmium dihydroxylation of alkenes and hydroformylation by rhodium catalysts. DFT/MM methods are shown, by comparison with experiment and with full quantum mechanics calculations, to allow a reasonably accurate computational study of experimentally relevant problems which otherwise would be out of reach for theoretical chemistry.

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  1. Unitat de Química Física, Edifici Cn., Universitat Autónoma de Barcelona, 08193, Bellaterra, Catalonia, Spain

    Gregori Ujaque & Feliu Maseras

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  1. Gregori Ujaque
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  2. Feliu Maseras
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© 2004 Springer-Verlag

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Ujaque, G., Maseras, F. (2004). Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis. In: Principles and Applications of Density Functional Theory in Inorganic Chemistry I. Structure and Bonding, vol 112. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b97938

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  • DOI: https://doi.org/10.1007/b97938

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-21860-9

  • Online ISBN: 978-3-540-40924-3

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