The frontier molecular orbital analysis of the phosphorus analogues of cyclopeqtadienyl anion

Abstract

Quantum chemical calculations at· the semiempirical level reveal that in the phosphorus analogues of cyclopentadienyl anion having three or more in-ring phosphorus atoms, there is a marked lowering of the π* levels as compared to the lowering ofthe highest occupied π levels. This leads to the possibility of having significant interactions between the vacant π* orbitals of these species with the occupied orbitals of other substrates.