Conformational features of Cl3P=NC(CF3)3 and Cl3P=NCCl(CCl3)2 molecules according to results of non-empirical calculations

Abstract

Non-empirical RHF/6-31G* and MP2/6-31G* quantum chemical methods are used to calculate the molecular structure of trichlorophosphazene compounds: Cl3P=NC(CF3)3 (I) and Cl3P=NCCl(CCl3)2 (II). The corresponding geometric parameters obtained from the calculations are compared with X-ray diffraction analysis data reported in the literature. Conformational differences between the molecules of I and II, previously found by X-ray diffraction in the crystals of these compounds, are confirmed by non-empirical calculations of the molecules in the free state. The features of their geometry caused by intramolecular interactions are discussed.