Quantum Chemical Studies on Structure and Detonation Performance of Bis(2,2-dinitropropyl ethylene)formal |
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Authors: | Shu-qing Yan Xiao-hong Li |
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Institution: | 1.School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China2.College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China |
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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 basedon 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 ?. |
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Keywords: | Density functional theory Detonation property Thermal stability bis(2 2-dinitropropyl ethylene) formal |
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