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 hi...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 A, b=13.4072 A, c=5.5635 A.展开更多
基金ACKNOWLEDGMENTS This work was supported by the Key Project of Henan Educational Committee （No.12A140004）, China Postdoctoral Science Foundation （No.2013M531361）, and Jiangsu Planned Projects for Postdoctoral Research Funds （No.1201015B）.
文摘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 A, b=13.4072 A, c=5.5635 A.
