Theoretical Investigation of the Steric Effects on Alkyne Semihydrogenation Catalyzed by Frustrated Lewis Pairs.

Frustrated Lewis pairs (FLPs) have received increasing attention for offering a distinctive pathway for the activation and conversion of small molecules. Here, we employ density functional calculations to investigate the electronic and steric effects of FLPs and alkynes on the activity toward alkyne semihydrogenation, a crucial reaction in the production of pharmaceuticals and polymers. We investigated the steric effect of FLPs by replacing the LA-LB linker () of the model catalyst FLP, 1-NMe-2-B(CF)-CH (), with various linkers.