Next Article in Journal
Antihypertensive Properties of Plant-Based Prebiotics
Next Article in Special Issue
A Proline-Based Neuraminidase Inhibitor: DFT Studies on the Zwitterion Conformation, Stability and Formation
Previous Article in Journal / Special Issue
Conformational Analysis of Thioether Musks Using Density Functional Theory
Article Menu

Export Article

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

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)
View Full-Text   |   Download PDF [350 KB, uploaded 19 June 2014]   |  

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. View Full-Text
Keywords: density functional theory; vibrational analysis; Mulliken analysis; heats of formation; diamino-hexaazidocyclotetraphophazene density functional theory; vibrational analysis; Mulliken analysis; heats of formation; diamino-hexaazidocyclotetraphophazene
Figures

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top