Based on the full optimized molecular geometric structure at 6-311++G** level, the density (ρ), detonation velocity (D), and detonation pressure (P) for a new furazan-based energetic macrocycle compound, hexakis[1,2,5]oxadi-azole[3,4-c:3΄,4΄-e;3΄΄,4΄΄-g:3΄΄΄,4΄΄΄- k:3΄΄΄΄,4΄΄΄΄-m:3΄΄΄΄΄, 4΄΄΄΄΄-o][1,2,9,10]-tetraazacyclohexadecine, were investigated to verify its capacity as high energy density material (HEDM). The infrared spectrum was also predicted. The heat of formation (HOF) was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies (BDEs) was done and the pyrolysis mechanism of the compound was studied. The result shows that the N3–O1 bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.
Abstract：Based on the full optimized molecular geometric structure at 6-311++G** level, the density (ρ), detonation velocity (D), and detonation pressure (P) for a new furazan-based energetic macrocycle compound, hexakis[1,2,5]oxadi-azole[3,4-c:3΄,4΄-e;3΄΄,4΄΄-g:3΄΄΄,4΄΄΄- k:3΄΄΄΄,4΄΄΄΄-m:3΄΄΄΄΄, 4΄΄΄΄΄-o][1,2,9,10]-tetraazacyclohexadecine, were investigated to verify its capacity as high energy density material (HEDM). The infrared spectrum was also predicted. The heat of formation (HOF) was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies (BDEs) was done and the pyrolysis mechanism of the compound was studied. The result shows that the N3–O1 bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.
This project was supported by the National Natural Science Foundation of China (No. U1304111), and the Program for Science＆Technology Innovation Talents in Universities of Henan Province (No. 14HASTIT039) and the Innovation Team of Henan University of Science and Technology (2015XTD001)
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引用本文:
梅争;李小红;崔红玲;王会娴;张瑞州. Theoretical Studies on the Structure and Detonation Properties of a Furazan- based Energetic Macrocycle Compound[J]. 结构化学, 2016, 35(1): 16-24.
MEI Zheng;LI Xiao-Hong;CUI Hong-Ling;WANG Hui-Xian;ZHANG Rui-Zhou. Theoretical Studies on the Structure and Detonation Properties of a Furazan- based Energetic Macrocycle Compound. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2016, 35(1): 16-24.
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