HF, DFT Studies and NBO Analysis of Phosphazenes and Its-Na+ Complex

Abstract

In this work, we study simple phosphazenes models, such as H₃PNX   and F₃PNX (X = H, F and OH). Several bonding theories have been   presented to explain the observed structural properties in polyphosphazenes   of which the d_π-p_π bonding model is most widely adopted. But   there is no report on the degree of participation of the 3d and 2p orbital   of phosphorus and nitrogen atom respectively, at the d_π-p_π bond, type of   natural orbital hybrid (NOH) to form this π-bond in the phosphazenes   compounds and in the phosphazene-Na⁺ complex. The aim of this work   is to attempt to investigate these aspects by means of HF and DFT studies   of electronics, molecular structures and natural bond orbital (NBO)   analysis.