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A review of quantum chemical studies of frustrated Lewis pairs

Sharma, Gitanjali, Newman, Paul D. ORCID: and Platts, James A. ORCID: 2021. A review of quantum chemical studies of frustrated Lewis pairs. Journal of Molecular Graphics and Modelling 105 , 107846. 10.1016/j.jmgm.2021.107846

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This review endeavours to explore the power of quantum chemistry, especially density functional theory (DFT) to unravel mechanisms underlying the fascinating field of FLP chemistry. Apart from the fundamental mechanism of hydrogen activation by FLPs, borylation, silylation, polymerization, formation of heterocycles, reaction with small gaseous molecules, alkenes, terminal alkynes have also been reviewed. The role of DFT in understanding regio-selectivity, steric effects, London dispersion and covalent Interactions in FLPs are also discussed.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Elsevier
ISSN: 1093-3263
Date of First Compliant Deposit: 2 March 2021
Date of Acceptance: 20 January 2021
Last Modified: 09 Nov 2023 23:15

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