Sharma Gitanjali, Newman Paul D, Platts James A
School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT, UK.
School of Chemistry, Cardiff University, Park Place, Cardiff, CF10 3AT, UK.
J Mol Graph Model. 2021 Jun;105:107846. doi: 10.1016/j.jmgm.2021.107846. Epub 2021 Jan 25.
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.
本综述致力于探索量子化学的力量，特别是密度泛函理论（DFT），以揭示FLP化学这一迷人领域背后的机制。除了FLP激活氢的基本机制外，还综述了硼化、硅化、聚合、杂环形成、与小分子气体、烯烃、末端炔烃的反应。还讨论了DFT在理解FLP中的区域选择性、空间效应、伦敦色散和共价相互作用方面的作用。
