笼状化合物五环[5.3.0.0^(2,5).0^(3,9).0^(4,8)]十烷及其衍生物结构与性能的理论研究  

Theoretical study on the structure and property of caged compond——pentacyclo[5.3.0.0^(2,5).0^(3,9).0^(4,8)]decane and its derivative

作　　者：李彦军[1] 王渭娜[2] 吕剑[3] 张娇娇[1] 

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

出　　处：《化工新型材料》2016年第9期90-93,共4页New Chemical Materials

基　　金：陕西省教育厅项目(2010JK926);榆林学院高层次人才项目(10GK22);化工院教改项目(HGY2016-2)

摘　　要：在DFT-B3LYP/6-31G**水平上,研究了笼状化合物五环[5.3.0.0^(2,5).0^(3,9).0^(4,8)]十烷(PCD)及其部分衍生物共25个化合物的结构和性能,计算拟合了部分化合物的热力学函数,利用Kamlet-Jacobs方程计算了其爆轰性能,并考察了不同取代基和相同二取代基在特定取代位次对PCD性能的影响。研究表明,取代基明显改善了PCD的能量性质,但仍未达到高能量密度化合物(HEDC)的要求,不能作为潜在的HEDC,其他研究结果能为PCD及其衍生物的进一步研究提供基础数据和规律性指导。The structures and properties of a total of 25 compounds of pentacyclo[5.3.0.0^2,5.0^3,9.0^4,8]decane（PCD）and part of its derivatives were researched at the DFT-B3LYP/6-31G^＊＊.The thermodynamic functions of some compounds were calculated,and their detonation properties were also computed by the equation of Kamlet-Jacobs.The influence of the properties of PCD was also studied for the different substituting group and the specific substituted position.The study showed that the substiuting groups improved obviously the properties of PCD.The properties of these compounds weren＇t met to the basic requirement of HEDC.Therefore,these were not finally recommended as a potential HEDC.Also,these results would provide basic data and regularity guidance for further investigation of PCD and its derivatives.

关 键 词：五环[5.3.0.0^2 5.0^3 9.0^4 8]十烷 HEDC 热力学性质 爆轰性能 

分 类 号：TQ560.1[化学工程—炸药化工]