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Computational Studies on Heteroatom-Assisted C–H Activation and Functionalisation at Group 8 and 9 Metal Centres

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C-H Bond Activation and Catalytic Functionalization I

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 55))

Abstract

This chapter surveys computational studies on heteroatom-assisted C–H activation at group 8 and 9 metal centres and will cover the literature since 2009. The chapter first considers work where the mechanism of the C–H activation step is the primary concern and categorizes these into intramolecular (with directing groups) and intermolecular processes. Studies on C–H activation and functionalization will be presented, classified in terms of the nature of the functionalization process (oxidative coupling to form heterocycles, alkenylation and amination).

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Notes

  1. 1.

    High-level wave function methods promise the accurate treatment of these long-range electron correlation effects; however, such methods are still too computationally demanding for routine use on large model systems.

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Acknowledgements

We thank Prof. Dai Davies (University of Leicester) and his group for many fruitful discussions, the EPSRC for financial support through awards EP/J002712/1 (KJTC) and EP/J021911/1 (CLM) and the Université de Lille I, Science et Technologies, for a visiting professorship during which much of this chapter was written.

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Authors and Affiliations

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

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

Authors
  1. Kevin J. T. Carr
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  2. Stuart A. Macgregor
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  3. Claire L. McMullin
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Corresponding author

Correspondence to Stuart A. Macgregor .

Editor information

Editors and Affiliations

  1. Université de Rennes, Rennes, France

    Pierre H. Dixneuf

  2. Université de Rennes , Rennes, France

    Henri Doucet

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Carr, K.J.T., Macgregor, S.A., McMullin, C.L. (2015). Computational Studies on Heteroatom-Assisted C–H Activation and Functionalisation at Group 8 and 9 Metal Centres. In: Dixneuf, P., Doucet, H. (eds) C-H Bond Activation and Catalytic Functionalization I. Topics in Organometallic Chemistry, vol 55. Springer, Cham. https://doi.org/10.1007/3418_2015_125

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