Crystal Structure and Properties of 7-Imino-3-Nitroimino-2,4,6,8-Tetraazabicyclo[3.3.0]Octane Hydrochloride
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- 作者：Xinghui Jin and Bingcheng Hu
- 刊名：Zeitschrift f蹲 anorganische und allgemeine Chemie
- 出版年：2016
- 出版时间：May 2016
- 年：2016
- 卷：642
- 期：9-10
- 页码：635-642
- 全文大小：904K
- ISSN：1521-3749
文摘
The chemical and physical properties of the energetic intermediate 7-imino-3-nitroimino-2,4,6,8-tetraazabicyclo[3.3.0]octane hydrochloride (compound A) were investigated. The crystal structure and thermal behavior were measured by X-ray diffraction and TG-DTG-DSC coupling system, respectively. The electronic structure was also studied by electronic density, nature bond orbital charges, frontier molecular orbital, density of state, and electrostatic potentials. Compound A crystallizes orthorhombic in space group Pna21. Thermodynamic properties indicate that it has moderate thermal stability with a sharp exothermic peak (298.5 °C, 10 K·min–1) and high critical temperature of thermal explosion (558.5 K). The positive electrostatic potentials of compound A were stronger than that of the negative electrostatic potentials, which can stabilize the molecule. Compound A can also be considered as an energetic intermediate, which may shine light on the exploring of other 7-imino-3-nitroimino-2,4,6,8-tetraazabicyclo[3.3.0]octane hydrochloride based high density energetic materials.