Diphosphiranes: formation and ionic ring opening, a theoretical approach

The quantum chemical study of the ionic ring opening of diphosphirane was undertaken. All computations were made using the Monstergauss program. Results revealed that pi addition leading to the diphosphirane was the preferred addition mechanism of singlet carbene to diphosphene. No potential energy barrier toward P-P bond rupture exists in the case of cations. The ring opening process in the case of anions goes through a cyclic anionic intermediate prior to an exo-exo open-chain species through a conrotary process.