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Nowadays, hydrogen activation by frustrated Lewis pairs (FLPs) and theirapplications have been demonstrated to be one of emerge research topics in thefield of catalysis. Previous studies have shown that the thermodynamics ofthese reaction is determined by electronic structures of FLPs and solvents.Herein, we investigated the systems consisting of typical FLPs and ionicliquids (ILs), which are well known by their large number of types andexcellent solvent effects. The density functional theory (DFT) calculationswere performed to study the thermodynamics for H2 activation by both inter- andintra-molecular FLPs, as well as the individual components. The results showthat the computed overall Gibbs free energies in ILs are more negative thanthat computed in toluene. Through the thermodynamics partitioning, we find thatILs favor the H-H cleavage elemental step, while disfavored the elemental stepsof proton attachment, hydride attachment and zwitterionic stabilization.Moreover, the results show that these effects are strongly dependent on thetype of FLPs, where intra-molecular FLPs are more effected compared to theinter-molecular FLPs.

The effects of ionic liquids on the thermodynamics of H2 activation by frustrated Lewis pairs: a density functional theory study