Theoretical prediction of metallomimetic stable cyclic group 13 carbenoids

Abstract

Density functional theory calculations were performed to design a new class of strongly nucleophilic cyclic intramolecular base stabilized group 13 carbenoids. The carbenoids were found to exhibit metallomimetic behaviour owing to the presence of frontier orbitals of appropriate energy and symmetry and may be considered as potential candidates for metal-free activation of small molecules.