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

4Citations
Citations of this article
10Readers
Mendeley users who have this article in their library.

Abstract

In the present study, a theoretical study of 1,1-diaminohexaazidocyclotetraphophazene (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.

Cite

CITATION STYLE

APA

Zhang, J., Zheng, H., Zhang, T., & Wu, M. (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. International Journal of Molecular Sciences, 10(8), 3502–3516. https://doi.org/10.3390/ijms10083502

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free