On the bonding in 2,4-dimethylenecyclobutane-1,3-diyl
Abstract
Spin-coupled theory has been applied to the π-electron systems of 2,4-dimethylenecyclobutane-1,3-diyl (DMCBD), of cyclobutadiene, and of 3,4-dimethylenecyclobutene; the descriptions of triplet DMCBD and of cyclobutadiene differ significantly from classical valence bond (VB) theory, and feature triplet coupling of in- and out-of-phase combinations of C(2pπ) orbitals.