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

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 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.