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Quantum Chemical Studies on Structure and Detonation Performance of Bis(2,2-dinitropropyl ethylene)formal
Shu-qing Yan,Xiao-hong Li*
Author NameAffiliationE-mail
Shu-qing Yan School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China  
Xiao-hong Li* College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China Lorna639@163.com 
Abstract:
Based on the full optimized molecular geometric structures via B3LYP/6-311+G(2d,p) method, a new gem-dinitro energetic plasticizer, bis(2,2-dinitropropyl ethylene)formal was investigated in order to search for high-performance energetic material. IR spectrum, heat of formation, and detonation performances were predicted. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the four N-NO2 BDEs are nearly equal to the values of 164.38 kJ/mol, which shows that the title compound is a stable compound. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The crystal structure obtained by molec-ular mechanics belongs to P21 space group, with lattice parameters Z=2, a=13.8017 ?, b=13.4072 ?, c=5.5635 ?.
Key words:  Density functional theory, Detonation property, Thermal stability, bis(2,2-dinitropropyl ethylene) formal
FundProject:
双(2,2-二硝基丙基)甲缩醛的结构和爆轰性能的量子化学研究
闫淑卿,李小红*
摘要:
利用B3LYP/6-311+G(2d,p)方法对一种新型含能增塑剂双(2,2-二硝基丙基)甲缩醛进行几何优化,计算了其红外光谱、生成焓和爆轰特性. 分析了最弱键的键离解能和键级并预测了目标化合物的热稳定性. 结果表明双(2,2-二硝基丙基)甲缩醛中的四个N-NO2键的键离解能都为164.38 kJ/mol. 表明目标化合物是一个热力学性能稳定的化合物. 以凝聚相生成焓和分子密度为基础,采用Kamlet-Jacobs方法预测其爆速和爆压. 目标化合物的晶体结构属于P21空间群.
关键词:  密度泛函理论,爆轰特性,热稳定性,双(2,2-二硝基丙基)甲缩醛
DOI:10.1063/1674-0068/27/01/45-50
分类号: