TATB及其衍生物的撞击感度与C—NO_2键级的关系  

Relationship between the impact sensitivity and bond order of C-NO_2 for TATB and its derivatives

作　　者：居学海[1] 肖鹤鸣[1] 

机构地区：[1]南京理工大学化学系,江苏南京210094

出　　处：《分子科学学报》2003年第2期64-67,共4页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(10176012);教育部博士后专项基金资助项目

摘　　要：　对TATB及其系列衍生物进行了半经验分子轨道PM3和AM1计算,求得全优化几何构型和电子结构.结果发现各化合物分子中C—NO2键的Wiberg键级(WCN)均小于其他C—N或C—C键的键级.实验撞击感度h50%与WCN计算结果之间分别呈三阶或二阶多项式关系,相关系数r≥0 92.当WCN<0 90时,该值对撞击感度影响甚微,表明属高感度炸药;而当WCN>0 90时,撞击感度与分子中最小的C—NO2键级WCN呈显著的线性关系,WCN增大,撞击感度线性递减,符合判别感度相对大小的"最小键级原理".Semiempirical calculations at the PM3 and AM1 levels of theory have been performed on TATB and its derivatives.The fully optimized geometries and electronic structures were obtained.It was shown that the Wiberg's bond orders of C-NO2(WCN)are less or much less than those of all the other C-N or C-C bonds.A three order or a two order polynomial equation was obtained for PM3 or AM1 result respectively,with correlation coefficient r≥092 The sensitivity is hardly affected by the value of WCN when WCN<090,indicating that the explosives are sensitive.There is a good linear relationship between the value of h50% and WCN when WCN>090.The sensitivity dramatically decreases as the bond order of C-NO2 (WCN) increases on that condition.These results are in good agreement with the principle of smallest bond order that is used to judge the sensitivity.

关 键 词：TATB 衍生物 撞击感度 C—NO2键级 1 3 5-三氨基-2 4 6三硝基苯 AM1 AM3 猛性炸药 

分 类 号：TQ564[化学工程—炸药化工] O641[理学—物理化学]