Citation

Ravi P, Gore GM, Venkatesan V, Tewari SP, Sikder AK. J. Hazard. Mater. 2010; 183(1-3): 859-865.

Affiliation

Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500046, India.

Copyright

(Copyright © 2010, Elsevier Publishing)

DOI

10.1016/j.jhazmat.2010.07.106

PMID

20728272

Abstract

In this study, 3,4,5-trinitro-1H-pyrazole (R20), 3,4,5-trinitro-1H-pyrazol-1-amine (R21), 1-methyl-3,4,5-trinitro-1H-pyrazole (R22), and 1,3,4,5-tetranitro-1H-pyrazole (R23) have been considered as potential candidates for high-energy density materials by quantum chemical treatment. The geometric and electronic structures, band gap, thermodynamic properties, crystal density and detonation properties were studied using density functional theory at the B3LYP/aug-cc-pVDZ level. The calculated energy of explosion, density, and detonation performance of model compounds are comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). Atoms-in-molecules (AIM) analyses have also been carried to understand the nature of intramolecular interactions and the strength of trigger bonds.

Language: en