Searching for new energetic materials: Computational design of novel nitro-substituted heterocyclic explosives
Searching for new energetic materials: Computational design of novel nitro-substituted heterocyclic explosives
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DOI：
10.1063/1.4971486
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发表时间：
2015-06
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影响因子：
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通讯作者：
Roman Tsyshesvky;P. Pagoria;M. Kuklja
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文献类型：
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作者：
Roman Tsyshesvky;P. Pagoria;M. Kuklja
不断寻找安全和强大的高能材料是一个令人兴奋的研究挑战，吸引了材料科学，化学，物理和工程领域的专家。阐明爆炸物的敏感性和结构之间的有意义的关系是一个基本问题，需要解决，以确保新材料的成功设计和现有的能量学的改进。本文采用量子化学密度泛函理论研究了一系列新合成的恶二唑类炸药BNFF的热分解过程（3，4-双（4-硝基-1，2，5-恶二唑-3-基）-1，2，5-恶二唑-N-氧化物），BNFF-1（3，4-双（4-硝基-1，2，5-恶二唑-3-基）-1，2，5-恶二唑）和ANFF-1（3-（4-氨基-1，2，5-恶二唑-3-基）-4-（4-硝基-1，2，5-恶二唑-3-基）-1，2，5-恶二唑）。我们还展示了如何发现这些化合物的结构和热稳定性之间的相互作用的知识被用来设计几个新的候选杂环高能分子，包括DNBTT（2，7-二硝基-4H，9 H-双（[1...
The continuous search for safe and powerful energetic materials is an exciting research challenge that attracts experts in material science, chemistry, physics, and engineering. Elucidation of meaningful relationships between sensitivity and structures of explosives is a fundamental problem, which needs to be addressed to ensure successful design of new materials and improvements of existing energetics. In this paper, quantum-chemical DFT study of thermal decomposition of a series of recently synthesized oxadiazole-based explosives, BNFF (3,4-bis(4-Nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-N-oxide), BNFF-1 (3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole) and ANFF-1 (3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole) is presented. We also show how the knowledge of discovered interplay between the structures and thermal stability of these compounds is used to design several novel candidate heterocyclic energetic molecules, including DNBTT (2,7-dinitro-4H,9H-bis([1...