分子对称性对含能分子性能的影响规律  

Effects of Molecular Symmetry on the Performance of Energetic Compounds

作　　者：李聪 荆苏明 朱锦 邓佳豪 王媛媛 苗舒悦 LI Cong;JING Su-ming;ZHU Jin;DENG Jia-hao;WANG Yuan-yuan;MIAO Shu-yue(School of Environmental and Safety Engineering,North University of China,Taiyuan 030051,China)

机构地区：[1]中北大学环境与安全工程学院,山西太原030051

出　　处：《火炸药学报》2023年第1期49-54,共6页Chinese Journal of Explosives & Propellants

摘　　要：为了研究分子结构对称方式对含能化合物性能的影响,分别以平面结构分子乙烯、苯、萘、吡嗪并[2,3-b]吡嗪为主体骨架结构,硝基为能量修饰基团,氨基为安全修饰基团,构建两组分别具有轴对称和中心对称结构的含能化合物。采用密度泛函理论,在B3PW91/6-31G(d,p)级别下,对目标化合物进行了系统的研究计算。结果表明:轴对称结构含能化合物分子结构更稳定,能隙和键离解能均高于中心对称结构含能化合物;轴对称结构含能化合物具有更高的密度,中心对称结构含能化合物生成焓更高,两种对称方式结构目标化合物爆轰性能极为接近;最后分别在分子和晶体层面对产生该规律的原因进行了相关解释。轴对称结构含能化合物的设计策略对于开发新型高能量密度化合物具有一定的理论价值。To explore the effects of symmetric modes of molecular structure on the energetic compound performance,two groups of energetic compounds with reflectional symmetry and central symmetry structure were respectively constructed.The coplanar structures such as ethene,benzene,naphthalene and pyrazino[2,3-b]pyrazine were used as parent skeleton,the nitro group was used as the energy modification group,and the amino group was used as the safety modification group.The title compounds were systematically studied by density functional theory at B3PW91/6-31G(d,p)level.The results show that reflectional symmetry structure compounds are more stable,their energy gaps and bond dissociation energies are higher than that of central symmetry structure compounds.Reflectional symmetry structure compounds have a higher density,while central symmetry structure compounds show a higher solid-phase heats of formation.The detonation performance of the two symmetrical structural compounds are extremely close.The causation of this effect was finally explained on molecular and crystal level.The design strategy of reflectional symmetry structure energetic compounds has theoretical value on developing novel high-energy-density materials.

关 键 词：量子化学 密度泛函理论(DFT) 含能化合物 对称结构 爆轰性能 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641[理学—物理化学]