一种新型连四嗪含能化合物结构设计与性能预估  

Stuctural design and performance prediction of A novel tetrazine energetic compound

作　　者：廉鹏[1] 陈松[1] 康超[1] 张幺玄[1] 来蔚鹏[1] LIAN Peng;CHEN Song;KANG Chao;ZHANG Yao-xuan;LAI Wei-peng(Xi’an Modern Chemistry Research Institute,Xi’an 710065,China)

机构地区：[1]西安近代化学研究所,陕西西安710065

出　　处：《化学研究与应用》2020年第4期551-557,共7页Chemical Research and Application

基　　金：国家自然科学基金项目(21503160,21875184)资助。

摘　　要：为了寻找综合性能优异的含能化合物,通过含能化合物分子设计方法设计一种新型连四嗪类含能化合物ONNTO,并通过理论计算与经验公式预估其物化、爆轰、热稳定性及撞击感度等性能。结果表明,其密度为1.99 g·cm^3,生成焓为1060.67 kJ·mol^-1,爆速为9009.38 m·s^-1,爆压为38.19 GPa,爆热为6671.78 kJ·kg^-1,密度、生成焓、爆热均高于黑索今和奥克托今,爆速和爆压高于黑索今,与奥克托今相当;最弱键的键离解能为376.94 kJ·mol^-1,分解活化能为358.81 kJ·mol^-1,均高于黑索今和奥克托今,热稳定性良好;撞击感度为23.70 cm,与黑索今和奥克托今相当,综合性能可满足作为是高能炸药的性能要求,可作为单质炸药候选物。In order to look for energetic compounds with excellent comprehensive performance,a novel tetrazine-containing energetic compound was designed,and its physicochemical,detonation,thermal stability and impact sensitivity were estimated by theoretical calculation and empirical formula.The results show that the density is 1.99 g·cm^3,the formation enthalpy is 1060.67 kJ·mol^-1,the detonation pressure is 38.19 GPa,and the detonation heat is 6671.78kJ·kg^-1.Its density,enthalpy and detonation heat were higher than RDX and HMX,and the detonation velocity and detonation pressure were higher than RDX,equivalent to HMX.The dissociation energy of the weakest bond is 376.94 kJ·mol^-1,and the decomposition activation energy is 358.81 kJ·mol^-1,which is higher than RDX and HMX,and has good thermal stability.Its impact sensitivity is 23.70 cm,which is equivalent to RDX and HMX.Its comprehensive performance can meet the performance requirements of high-energy explosives and can be used as an explosive candidate.

关 键 词：连四嗪 含能化合物 结构设计 性能预估 

分 类 号：O642.3[理学—物理化学]