Computational Design of Frustrated Lewis Pairs as a Strategy for Catalytic Hydrogen Activation and Hydrogenation Catalyst.

ABSTRACT: Catalytic hydrogenation is one of the most important reaction types commonly used in chemistry and chemical industry. Recently, there has been significant interest in developing a metal-free hydrogenation catalyst to avoid the problems caused by using heavy transition metal catalysts. On the basis of the advances of metal-free hydrogen activation with frustrated Lewis pairs (FLPs, e.g. tBu₃P/B(C₆F₅)₃) which often uses boron as a Lewis acid center, we computationally explored the prospect for phosphorus(V) and sulfur(VI) as Lewis acid centers to construct FLPs for hydrogen activation and hydrogenation. We found out that the proposed FLPs with P(V)- or S(VI)-centered Lewis acid can also activate H₂ with a mechanism similar to that used b

SUBMITTER: Dagnaw WM 

PROVIDER: S-EPMC9996624 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature