High energy density compounds from cyclophosphazene. II. The preparation, structural characterization, and theoretical studies of 1,1- spiro(ethylenediamino)-3,3,5,5-tetrachlorocyclotriphosphazene and its nitration product

摘要

In this paper, the synthesis principles and methods of 1,1- spiro(ethylenediamino)-3,3,5,5-tetrachlorocyclotriphosphazene (ETCCTP) and its nitration product of 1,1-spiro(N,N′-dinitroethylenediamino)-3,3,5,5- tetrachlorocyclotriphosphazene (DNETCCTP) have been reported. Their structures were demonstrated by elemental analysis, NMR, MS, and FTIR methods. Besides, the crystal of the title compound was obtained and characterized by X-ray single-crystal diffraction technique. The obtained results showed that the crystal belongs to Crystal system of Monoclinic with space group of C2/c. Based on the crystal data, geometries and normal vibrations have been obtained by using the B3LYP method with the 6-31G**, 6-311G**, and 6-31++G**basis sets. The calculation results further demonstrate the molecular structure of the title compound.