N-heterocyclic carbone: computational prediction of a divalent carbon (0) compound

Abstract

Theoretical evidence of a new five-membered divalent carbon (0) compound has been proposed. Calculations at different levels of density functional theory indicate that this compound is highly stable and a suitable candidate for synthesis. The proposed compound is highly basic and its basicity is almost equal or higher than that of related divalent carbon (0) compounds such as carbodicarbene and carbodiphosphorane.