Computational investigation on a series of heteroaromatic nitrogen-rich compounds

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• 作者：Xiao-Hong Li ; Hong-Ling Cui ; Yong-Liang Yong…
• 关键词：Impact sensitivity ; Frontier molecular orbital ; Heat of formation ; Detonation performance
• 刊名：Journal of the Iranian Chemical Society
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：13
• 期：2
• 页码：387-395
• 全文大小：797 KB
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• 作者单位：Xiao-Hong Li (1) (2)
  Hong-Ling Cui (1)
  Yong-Liang Yong (1)
  Rui-Zhou Zhang (1)
  Xian-Zhou Zhang (3)
  
  1. College of Physics and Engineering, Henan University of Science and Technology, Luoyang, 471003, China
  2. Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang, 471003, China
  3. College of Physics and Information Engineering, Henan Normal University, Xinxiang, 453007, China
  
• 刊物主题：Analytical Chemistry; Inorganic Chemistry; Physical Chemistry; Biochemistry, general; Organic Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：1735-2428

文摘

Density functional theory calculations were performed to calculate the detonation performance, frontier molecular orbitals, and impact sensitivity of a series of heteroaromatic nitro-rich compounds. The results show that all the title compounds exhibit high-positive solid-phase heats of formation. The detonation velocities and pressures of the title compounds were predicted via the Kamlet–Jacobs equation. Thirteen compounds have larger D and P than HMX because of the big crystal densities and solid HOFs. The analysis of frontier molecular orbitals shows that two compounds may be kinetically more stable and chemically less active than other compounds. In addition, most of the compounds were found to have lower impact sensitivity than HMX. Keywords Impact sensitivity Frontier molecular orbital Heat of formation Detonation performance