| Theoretical Investigations on the Structure,Density, Thermodynamic and Performance Properties of Bis（2,2-dinitropropyl） formal |
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| 作者姓名： | ZHANG Rui-Zhou LI Xiao-Hong |
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| 作者单位： | [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 |
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| 基金项目： | This project was supported by the National Natural Science Foundation of China （No. U 130411 I）, and China Postdoctoral Science Foundation （No. 2013M531361） and Jiangsu Planned Projects for Postdoctoral Research Funds （No. 1201015B） |
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| 摘 要： | Density functional method was used to investigate the IR spectrum,heat of formation and thermal stability of a new energetic material bis(2,2-dinitropropyl) formal(BDNPF).The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation.The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound.The results show that the C(1)-N(1) bond is predicted to be the trigger bond during pyrolysis.The crystal structure obtained by molecular mechanics belongs to the P21 space group,with the lattice parameters to be Z = 2,a = 11.5254,b = 6.2168,c = 9.5000 and ρ= 1.66 g/cm3.
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| 关 键 词： | 密度泛函方法 晶体结构 二硝基 性能特性 BIS 热力学 热稳定性 标题化合物 |
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