ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY

Schoeller W, HAUG W, STRUTWOLF J. ON THE ELECTRONIC HYPERSURFACE OF THE PHOSPHIRANYL CATION - A THEORETICAL-STUDY. BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE. 1993;130(5):636-641.The bonding properties in the phosphiranyl cation are outlined in detail by ab initio quantum chemical investigations. This includes calculations on the electrocyclic reaction towards the 2-phosphaallyl cation and an investigation of the various structural isomers of the title compound. In contrast to the cyclopropyl cation, which easily ring-opens to the allyl cation, the phosphiranyl cation only reluctantly undergoes ring opening. This can be related to less strain in the phosphiranyl ring system in comparison with the cyclopropyl ring system. The matter is outlined using the corresponding homodesmic reactions