Computational Studies of Carboxylate-Assisted C − H Activation and Functionalization at Group 8 − 10 Transition Metal Centers

Computational Studies of Carboxylate-Assisted C−H Activation and Functionalization at Group 8−10 Transition Metal Centers

 

Davies, D. L.; Macgregor, S. A.; McMullin, C. L. Chem. Rev. ASAP

 

University of Leicester & Heriot-Watt University

http://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.6b00839

Abstract:

 

Computational studies on carboxylate-assisted C−H activation and functionalization at group 8−10 transition metal centers are reviewed. This Review is organized by metal and will cover work published from late 2009 until mid-2016. A brief overview of computational work prior to 2010 is also provided, and this outlines the understanding of carboxylate-assisted C−H activation in terms of the “ambiphilic metal−ligand assistance” (AMLA) and “concerted metalation deprotonation” (CMD) concepts. Computational studies are then surveyed in terms of the nature of the C−H bond being
activated (C(sp2)−H or C(sp3)−H), the nature of the process involved (intramolecular with a directing group or intermolecular), and the context (stoichiometric C−H activation or within a variety of catalytic processes). This Review aims to emphasize the connection between computation and experiment and to highlight the contribution of computational chemistry to our understanding of catalytic C−H functionalization based on carboxylate-
assisted C−H activation. Some opportunities where the interplay between computation and experiment may contribute further to the areas of catalytic C−H functionalization and applied computational chemistry are identified.

 

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