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A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry

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Organometallic Bonding and Reactivity

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

Abstract

Reliable quantitative predictions from quantum chemical calculations are a rather recent part of the organo-metallic chemistry scene. The delay, compared to the rate of development in the case of small-to medium-sized organic molecules, was caused largely by the wide variety of valence electronic structures which come into play for transition metal organometallics. Such diversity of hybridization candidates is a challenge to commonly used Density Functional approximations, so it has been somewhat surprising that much of the recent theoretical and computational progress has come from DF calculations. For insight into both the power and limitations of current DF methodology, therefore, we give a descriptive, detailed, but minimally mathematical survey of the ingredients of Hohenberg-Kohn-Sham theory as currently practiced. This overview is followed by a description of the techniques used to build realistic chemistry and physics into the required approximations. After that the origins, properties, and inter-relationships of the more widely used approximations are discussed. In the final section, we give a brief account of the accuracy of current exchange-correlation approximations and of the way in which semi-empirical DF variants are calibrated. A suggestive survey highlights applications to transition metal organometallics, and, as a detailed example, a case study of oxygen transfer reactions by transition metal oxo and peroxo complexes is presented.

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Technische Universität München, D-85747, Garching, Germany

    A. Görling, P. Gisdakis & N. Rösch

  2. Quantum Theory Project, University of Florida, Gainesville, FL, 32611-8345, USA

    S. B. Trickey

Authors
  1. A. Görling
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  2. S. B. Trickey
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  3. P. Gisdakis
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  4. N. Rösch
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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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Görling, A., Trickey, S.B., Gisdakis, P., Rösch, N. (1999). A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic 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_4

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  • DOI: https://doi.org/10.1007/3-540-69707-1_4

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