五环[5.4.0.0^(2,6).0^(3,10).0^(5,9)]十一烷及其衍生物结构和性能的理论预测  

Theoretical predicition on the structure and property of pentacyclo [5.4.0.0^(2,6).0^(3,10).0^(5,9)] undecane and its derivative

作　　者：李彦军 王渭娜[2] 吕剑[1] 杜改 Li Yanjun;Wang Weina;Lv Jian;Du Gai(College of Chemistry and Chemical Engineering,Yulin College,Yulin 719000;College of Chemistry and Chemical Engineering,Shaanxi Normal University,Xi’an 710062;Xi’an Modern Chemistry Research Institute,Xi’an 710065)

机构地区：[1]西安近代化学研究所,西安710065 [2]陕西师范大学化学化工学院,西安710062 [3]榆林学院化学与化工学院,榆林719000

出　　处：《化工新型材料》2019年第2期184-187,共4页New Chemical Materials

基　　金：陕西省教育厅项目(10JK926);榆林学院高层次人才项目(10GK22)

摘　　要：在DFT-B3LYP/6-31G^(**)水平上,研究了五环[5.4.0.0^(2,6).0^(3,10).0^(5,9)]十一烷(PCU)及其24个衍生物的结构和性能。设计等键反应计算了生成热。基于统计热力学原理计算拟合了200～1200K温度范围内体系的热力学函数,利用Kamlet-Jacobs方程估算了爆轰性能。研究结果认为,三硝基苯基五环[5.4.0.0^(2,6).0^(3,10).0^(5,9)]十一烷(25号化合物)是这些衍生物中爆轰性能最优的化合物,为PCU衍生物的合成和进一步研究提供了基础数据和规律性指导。The systematic research on the structures and properties of pentacyclo[5.4.0.0^2,6.0^3,10.0^5,9]undecane(PCU)and total of 24its derivatives at the DFT-B3LYP/6-31G**was devoted.Their formation heat(ΔfHθ)was evaluated by the isodesmic reactions.Their thermodynamic functions in the temperature range of 200~1200 Kwere calculated on the basis of statistical thermodynamic principles and their detonation performances were predicted by kamlet-Jacobs equations.The studies showed that the detonation property of trinitrophenyl PCU was superior to other PCU derivatives.In addition,these results would provided basic data and regularity guidance for further investigation of PCU derivatives.

关 键 词：五环[5.4.0.0^2 6.0^3 10.0^5 9]十一烷 等键反应 热力学性质 爆轰性能 

分 类 号：TQ231.1[化学工程—有机化工]