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

David L. Davies, Stuart Alan Macgregor, Claire L. McMullin

Research output: Contribution to journalReview article

208 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8649-8709
Number of pages61
JournalChemical Reviews
Volume117
Issue number13
Early online date22 May 2017
DOIs
Publication statusPublished - 12 Jul 2017

ASJC Scopus subject areas

  • Chemistry(all)

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