Mechanistic insights into intermolecular cyclization of ring-fused benzocyclobutenols with alkynes catalyzed by [{Ir(OMe)COD}2]

Abstract

A mechanism study of iridium-catalyzed intermolecular cyclization of ring-fused benzocyclobutenols with alkynes is described using density functional theory (DFT). Possible transition states with relatively low barriers have been achieved in the presence of [{Ir(OMe)COD}₂]. Noncovalent interaction (NCI) analyses show a favorable cooperative noncovalent interaction (C–H⋯π interactions) between the cyclohexyl group of substrates and the aromatic ring of alkynes.