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

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

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 st...

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Bibliographic Details
Main Authors: Man Wu, Tonglai Zhang, Jianguo Zhang, Huihui Zheng
Format: Article
Language:English
Published: MDPI AG 2009-08-01
Series:International Journal of Molecular Sciences
Subjects:
density functional theory
vibrational analysis
Mulliken analysis
heats of formation
diamino-hexaazidocyclotetraphophazene
Online Access:http://www.mdpi.com/1422-0067/10/8/3502/

Internet

http://www.mdpi.com/1422-0067/10/8/3502/

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