Special Features of the Geometry of the 2,2,2,4,4,4-Hexachloro-1,3-dimethyl-1,3-diaza-2,4-diphosphetane Molecule and Its Electron Distribution According to Data of ab initio Calculations

Abstract

The results of a nonempirical calculation of the 2,2,2,4,4,4-hexachloro-1,3-dimethyl-1,3-diaza-2,4-diphosphetane (Cl3PNCH3)2 molecule by the RHF 6-31G(d) method are in agreement with the data of X-ray structural analysis of this compound. Calculated 35Cl NQR frequencies for axial and equatorial chlorine atoms are close to the experimental values. The population of the orbitals of the lone electron pairs and the p σ orbitals of the equatorial Cl atoms were significantly lower than those of the axial atoms. Among the MO there was no MO corresponding to a three-center bond involving a P atom and axial Cl and N atoms.