Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad 500046, India.
J Hazard Mater. 2010 Nov 15;183(1-3):859-65. doi: 10.1016/j.jhazmat.2010.07.106. Epub 2010 Aug 3.
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.
在这项研究中，3,4,5-三硝基-1H-吡唑（R20）、3,4,5-三硝基-1H-吡唑-1-胺（R21）、1-甲基-3,4,5-三硝基-1H-吡唑（R22）和 1,3,4,5-四硝基-1H-吡唑（R23）被认为是潜在的高能密度材料候选物，通过量子化学处理进行了研究。使用密度泛函理论在 B3LYP/aug-cc-pVDZ 水平上研究了几何和电子结构、能带隙、热力学性质、晶体密度和爆轰性能。模型化合物的爆炸能、密度和爆轰性能的计算值可与 1,3,5-三硝基-1,3,5-三嗪（RDX）和 1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷（HMX）相媲美。还进行了分子中的原子（AIM）分析，以了解分子内相互作用的性质和引发键的强度。
