A review of quantum chemical studies of Frustrated Lewis Pairs

This review endeavours to explore the power of quantum chemistry, especially density functional theory (DFT) unravel mechanisms underlying fascinating field FLP chemistry. Apart from fundamental mechanism hydrogen activation by FLPs, borylation, silylation, polymerization, formation heterocycles, reaction with small gaseous molecules, alkenes, terminal alkynes have also been reviewed. The role DFT in understanding regio-selectivity, steric effects, London dispersion and covalent Interactions FLPs are discussed. • Quantum chemical studies reactivity frustrated Lewis pairs Common themes emerge, including use modern methods implicit solvent models. Applications molecules such as H2, N2 CO2 common.