Abstract
Frustrated Lewis pairs (FLPs) based on nitrogen heterocycles (pyridine, pyrazole, and imidazole) with a silane or germane group in the α-position of a nitrogen atom have been considered as potential molecules to sequestrate carbon dioxide. Three stationary points have been characterized in the reaction profile: a pre-reactive complex, an adduct minimum, and the transition state connecting them. The effect of external (solvent) or internal (hydroxyl group) electric fields in the reaction profile has been considered. In both cases, it is possible to improve the kinetics and thermodynamics of the complexation of CO(2) by the FLP and favor the formation of adducts.