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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

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Abstract

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.

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Acknowledgements

The project was supported by NSAF Foundation (No. 10776002) of National Natural Science Foundation of China and China Academy of Engineering Physics.

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Authors and Affiliations

  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, P.R. China

    Jian-Guo Zhang, Hui-Hui Zheng, Yu-Gang Bi, Tong-Lai Zhang, Li Yang & Li-Na Feng

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  1. Jian-Guo Zhang
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  2. Hui-Hui Zheng
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  3. Yu-Gang Bi
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  4. Tong-Lai Zhang
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Correspondence to Jian-Guo Zhang.

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Zhang, JG., Zheng, HH., Bi, YG. et al. 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. Struct Chem 19, 297–305 (2008). https://doi.org/10.1007/s11224-008-9286-y

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