Understanding the CO capture reaction through electronic structure analysis of four-membered-ring group-13/N- and B/group-15-based Lewis acid–base pairs

Abstract

The theoretical evidences reveal that in the four-membered-ring Group-13/N-based and B/Group-15-based Frustrated Lewis Pair (FLP)-assisted molecules, only the B/N-based FLP can undergo the CO catching reaction both kinetically and thermodynamically.