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Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?

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Computational Studies in Organometallic Chemistry

Part of the book series: Structure and Bonding ((STRUCTURE,volume 167))

Abstract

In this chapter, a perspective on how the field of applied computational organometallic chemistry has developed since the mid-1980s is presented. We describe the way in which the modelling of chemical systems has evolved over time, using metallocene chemistry as an example, and highlight the successes and limitations of simple models that were mandatory in the early days of the discipline. A number of more recent case studies are then presented where the full experimental system is now employed and a more quantitative outcome is sought. This includes examples from the Ce-mediated hydrogenation of pyridine, Rh-catalysed C–H bond activation and functionalization, Pd-catalysed azidocarbonylation and phenyl iodide activation at Ru(II) complexes. We conclude with our take on the title question.

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  1. David McKay

    Present address: School of Chemistry, University of St. Andrews, North Haugh, St. Andrews, KY16 9ST, UK

Authors and Affiliations

  1. CNRS UMR 5246, Institut de Chimie et Biochimie Moléculaires et Supramoléculaires, CPE Lyon, Université Claude Bernard Lyon 1, 43 Boulevard du 11 Novembre 1918, 69622, Villeurbanne cedex, France

    Lionel Perrin

  2. Institute of Chemical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, UK

    Kevin J. T. Carr, David McKay, Claire L. McMullin & Stuart A. Macgregor

  3. Institut Charles Gerhardt, CNRS UMR 5253, Université de Montpellier, Place E. Bataillon, 34095, Montpellier, France

    Odile Eisenstein

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  1. Lionel Perrin
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  2. Kevin J. T. Carr
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  3. David McKay
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  4. Claire L. McMullin
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Correspondence to Lionel Perrin , Stuart A. Macgregor or Odile Eisenstein .

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  1. Institute of Chemical Sciences, Heriot-Watt Unversity, Edinburgh, United Kingdom

    Stuart A. Macgregor

  2. Institut Charles Gerhardt; UMR 5253-CNRS-UM-ENSCM, Université de Montpellier; Place E. Bataillon, Montpellier, France

    Odile Eisenstein

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Perrin, L., Carr, K.J.T., McKay, D., McMullin, C.L., Macgregor, S.A., Eisenstein, O. (2015). Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?. In: Macgregor, S., Eisenstein, O. (eds) Computational Studies in Organometallic Chemistry. Structure and Bonding, vol 167. Springer, Cham. https://doi.org/10.1007/430_2015_176

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