Int. J. Mol. Sci. 2009, 10(8), 3502-3516; doi:10.3390/ijms10083502
Article

Theoretical Study for High-Energy-Density Compounds Derived from Cyclophosphazene. IV. DFT Studies on 1,1-Diamino-3,3,5,5,7,7-hexaazidocyclotetraphosphazene and Its Isomers

State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
* Author to whom correspondence should be addressed.
Received: 13 May 2009; Accepted: 5 August 2009 / Published: 6 August 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
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Abstract: In the present study, a theoretical study of 1,1-diaminohexaazidocyclo-tetraphophazene (DAHA) and its isomers has been performed, using quantum computational density functional theory (B3LYP and B3PW91 methods) with 6-31G* and 6-31G** basis sets implemented in Gaussian 03 program suite. Molecular structure and bonding, vibrational frequencies, Milliken population analysis, and natural bond orbit (NBO) have been studied. The heats of formation from atomization energies have also been calculated based on the optimized geometry. The obtained heats of formation data are compared with their homologous cyclophosphazene in order to demonstrate the accuracy of the methods, which indicate that the studied compounds might be potentially used as high energetic materials. In addition, the relative stability of five isomers have been deduced based on the total energy and the gap of frontier orbital energies.
Keywords: density functional theory; vibrational analysis; Mulliken analysis; heats of formation; diamino-hexaazidocyclotetraphophazene

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MDPI and ACS Style

Zhang, J.; Zheng, H.; Zhang, T.; Wu, M. Theoretical Study for High-Energy-Density Compounds Derived from Cyclophosphazene. IV. DFT Studies on 1,1-Diamino-3,3,5,5,7,7-hexaazidocyclotetraphosphazene and Its Isomers. Int. J. Mol. Sci. 2009, 10, 3502-3516.

AMA Style

Zhang J, Zheng H, Zhang T, Wu M. Theoretical Study for High-Energy-Density Compounds Derived from Cyclophosphazene. IV. DFT Studies on 1,1-Diamino-3,3,5,5,7,7-hexaazidocyclotetraphosphazene and Its Isomers. International Journal of Molecular Sciences. 2009; 10(8):3502-3516.

Chicago/Turabian Style

Zhang, Jianguo; Zheng, Huihui; Zhang, Tonglai; Wu, Man. 2009. "Theoretical Study for High-Energy-Density Compounds Derived from Cyclophosphazene. IV. DFT Studies on 1,1-Diamino-3,3,5,5,7,7-hexaazidocyclotetraphosphazene and Its Isomers." Int. J. Mol. Sci. 10, no. 8: 3502-3516.

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