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

The bonding properties in the phosphiranyl cation are outlined in deta il by ab initio quantum chemical investigations. This includes calcula tions on the electrocyclic reaction towards the 2-phosphaallyl cation and an investigation of the various structural isomers of the title co mpound. In contrast to the cyclopropyl cation, which easily ring-opens to the allyl cation, the phosphiranyl cation only reluctantly undergo es ring opening. This can be related to less strain in the phosphirany l ring system in comparison with the cyclopropyl ring system. The matt er is outlined using the corresponding homodesmic reactions.