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Computational Studies of Carboxylate-Assisted C-H Activation and Functionalization at Group 8-10 Transition Metal Centers
journal contribution
posted on 2017-08-23, 12:56 authored by David L. Davies, Stuart A. Macgregor, Claire L. McMullinComputational 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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Citation
Chemical Reviews, 2017, 117 (13), pp 8649–8709Author affiliation
/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of ChemistryVersion
- AM (Accepted Manuscript)
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Chemical ReviewsPublisher
American Chemical Societyissn
0009-2665eissn
1520-6890Acceptance date
2016-12-20Copyright date
2017Available date
2018-05-22Publisher DOI
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http://pubs.acs.org/doi/abs/10.1021/acs.chemrev.6b00839Notes
The file associated with this record is under embargo until 12 months after publication, in accordance with the publisher's self-archiving policy. The full text may be available through the publisher links provided above.Language
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