Journal
CHEMICAL REVIEWS
Volume 117, Issue 13, Pages 8649-8709Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemrev.6b00839
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Funding
- EPSRC [EP/J002712/1, EP/J021911/1, EP/J002917/1, EP/J021709/1]
- EUCOST Action [CA15106]
- Engineering and Physical Sciences Research Council [EP/J002917/1, EP/J021911/1, EP/J002712/1, EP/J021709/1] Funding Source: researchfish
- EPSRC [EP/J021709/1, EP/J002712/1, EP/J021911/1, EP/J002917/1] Funding Source: UKRI
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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(sp(2))-H or C(sp(3))-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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