Energy Decomposition Analysis of the Activation of CO₂ by Frustrated Lewis Pairs.

ABSTRACT: Numerous frustrated Lewis pairs (FLPs) have been developed for activating small molecules such as H₂ and CO₂ in metal-free catalysis. In this work, we applied our energy decomposition scheme based on the block-localized wave function (BLW) method to explore the governing forces in the CO₂ activations by a series of intramolecular FLPs where both the Lewis acid (with B as the center) and Lewis base (with N or P as the center) are attached to a benzene ring. The uniqueness of the BLW method is the self-consistent derivation of the diabatic state where the charge transfer interactions between FLPs and CO₂ are completely quenched, allowing us to evaluate the impact of the charge transfer on both geometries and energetics. We showed that the structura

SUBMITTER: Wijesingha M 

PROVIDER: S-EPMC12598860 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature