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ZHU Jia-ping, JIN Shao-hua, YU Yue-hai, SHU Qing-hai, WEI Tian-yu, CHEN Shu-sen. Computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives[J]. JOURNAL OF BEIJING INSTITUTE OF TECHNOLOGY, 2016, 25(2): 287-294. doi: 10.15918/j.jbit1004-0579.201625.0218
Citation: ZHU Jia-ping, JIN Shao-hua, YU Yue-hai, SHU Qing-hai, WEI Tian-yu, CHEN Shu-sen. Computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives[J].JOURNAL OF BEIJING INSTITUTE OF TECHNOLOGY, 2016, 25(2): 287-294.doi:10.15918/j.jbit1004-0579.201625.0218

Computational studies on the structure and detonation properties of nitro-substituted triazole-furazan derivatives

doi:10.15918/j.jbit1004-0579.201625.0218
  • Received Date:2014-12-04
  • Some nitro-substituted triazole-furazan derivatives are considered as potential candidates for high energy density compounds through quantum chemical treatment. Their geometric and electronic structures, band gap, thermodynamic properties and detonation properties were studied using the density functional theory at the B3LYP/6-311+G **level. The calculated energy of explosion, density, and detonation properties of model compounds were comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The heats of formation and bond dissociation energy were also analysed to understand the nature of thermal stabilities and the trigger bond in the pyrolysis process.
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