@article{ref1,
title="Theoretical studies on the structure and detonation properties of amino-, methyl-, and nitro-substituted 3,4,5-trinitro-1H-pyrazoles",
journal="Journal of hazardous materials",
year="2010",
author="Ravi, P. and Gore, G. M. and Venkatesan, V. and Tewari, Surya P. and Sikder, A. K.",
volume="183",
number="1-3",
pages="859-865",
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.<p /> <p>Language: en</p>",
language="en",
issn="0304-3894",
doi="10.1016/j.jhazmat.2010.07.106",
url="http://dx.doi.org/10.1016/j.jhazmat.2010.07.106"
}