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.