高能量密度化合物2,4,7,9,11,12-六硝基-2,4,7,9,11,12-六氮杂-四环[8.4.0.0^3,8 .0^5,6]十二烷的理论研究  

Computational Studies on 2,4,7,9,11,12-Hexanitro-2,4,7,9,11,12-Hexaaza-Tetracyclo[8.4.0.0^3,8.0^5,6]Dodecane as Potential High Energy Density Compound

作　　者：苑芳 李慧丽 赵国政[1] YUAN Fang;LI Hui-li;ZHAO Guo-zheng(School of Chemistry and Material Science,Shanxi Normal University,Linfen 041000,Shanxi,China)

机构地区：[1]山西师范大学化学与材料科学学院,山西临汾041000

出　　处：《山西师范大学学报（自然科学版）》2020年第3期46-50,共5页Journal of Shanxi Normal University(Natural Science Edition)

基　　金：山西省学生军事训练与学校国防教育专项课题(GGF-19002);临汾市重点研发计划(社会发展)(1909);山西师范大学教学改革创新项目(2019JGXM-11);山西省高等学校青年科研人员培育计划.

摘　　要：对2,4,7,9,11,12-六硝基-2,4,7,9,11,12-六氮杂-四环[8.4.0.03,8.05,6]十二烷(笼型-RDX)进行了优化,得到了DFT-B3LYP/6-31G(d)水平上的分子几何和电子结构.根据计算所得密度和生成热(HOF),运用Kamlet-Jacobs方程评估爆轰性能.分子力学模拟所得晶体结构属于Pna21空间群,晶格参数Z=4,a=14.705A,b=7.416A,c=12.055A,ρ=2.214 g·cm^-3.爆速10.35 km·s^-1和爆压50.85 GPa均优于六硝基六氮杂异伍兹烷(CL-20).根据高能量密度化合物(HEDC)的能量和稳定性定量标准,笼形-RDX基本上满足这一要求.这为新型高密度能量化合物的分子设计提供了基础信息.2,4,7,9,11,12-Hexanitro-2,4,7,9,11,12-hexaaza-tetracyclo[8.4.0.0^3,8.0^5,6]dodecane(cage-RDX)was calculated to obtain the geometric and electronic structures by the DFT-B3LYP/6-31G(d)method.Detonation performance was obtained by Kamlet-Jacobs equations on the basis of the theoretical density and heat of formation(HOF).The crystal structure was evaluated by molecular mechanics,which belongs to Pna21 space group,with cell parameters Z=4,a=14.705A,b=7.416A,c=12.055 A and ρ=2.214 g·cm^-3.Detonation velocity(10.35 km·s^-1)and detonation pressure(50.85 GPa)are higher than those of CL-20.For a high energy density compound(HEDC),based on the quantitative standard of energy and stability,cage-RDX RDX fully meets this requirement.These results provide theoretical guidance for the design of novel HEDCs.

关 键 词：密度泛函理论 笼形-RDX 晶体结构 爆轰性能 

分 类 号：O175.12[理学—数学]