AB-INITIO STUDY OF CYCLIC HEXAHALOTRIPHOSPHAZENES

Using standard ab initio methods, the electronic structure and optimal geometries of Cyclo-(NPX2)3 (X = F, Cl) are investigated at the DZ+P basis set level. Out-of-plane pi overlap populations for P-N bonds (ev aluated as the contribution of a2'' and e'' molecular orbitals) are ro ughly two times greater than the in-plane pi' ones evaluated as half t he difference between the gross and net d orbital Mulliken populations on phosphorus belonging to e' molecular orbitals.