Inverse design of frustrated Lewis pairs for direct catalytic CO₂ hydrogenation: refining and expanding design rules.

ABSTRACT: Frustrated Lewis pairs (FLPs), composed of reactive combinations of Lewis acids (LAs) and bases (LBs) offer a metal-free platform for catalyzing a wide range of chemical transformations. Designing the optimal FLP active site for a particular chemical reaction is a challenging task due to the lack of rigorous principles and countless chemical possibilities. We recently designed principles, which outline the relative disposition (i.e., distance and angle) and chemical composition of the LA and LB centers that maximize activity in B- and N-based FLPs. These criteria were already used to screen 25 000 FLP active sites built on N-containing linkers extracted from the CoRE MOF dataset, but in such an enormous multifunctional catalyst space, inverse design approaches provide a more efficie

SUBMITTER: Das S 

PROVIDER: S-EPMC12903909 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature