双核二茂铁衍生物(DFD)分子结构对超细AP/DFD二元体系撞击感度的影响  

Effect of Molecular Structure of Double-core Ferrocene Derivative(DFD)on Impact Sensitivity of Superfine-AP/DFD Binary System

作　　者：张炜[1] 周星[1] 鲍桐[1] 邓蕾[1] 姜本正[1] 杨军[2] 周俊红[2] 俞艳[2] 

机构地区：[1]国防科技大学航天科学与工程学院,湖南长沙410073 [2]中国科学院上海有机化学研究所,上海200032

出　　处：《火炸药学报》2016年第5期58-63,共6页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金/NSAF联合基金(U1230102)

摘　　要：从双核二茂铁衍生物(DFD)分子结构入手,分析了DFD与AP之间的反应特性,研究了DFD分子结构特性与超细AP/DFD二元体系撞击感度间的结构-性能关系。找到了用于分析DFD与AP之间反应特性的DFD分子特征参数。结果表明,双核二茂铁衍生物负电性二茂铁基的静电势、NH_4^+-DFD分子平均结合能与超细AP/DFD二元体系的撞击感度直接相关。由于DFD分子结构的差异,桥联基团为亚甲撑的DFD组和对称性分子结构的DFD组的两个参数与超细AP/DFD二元体系撞击感度的相关性不同。对于桥联基团为亚甲撑的DFD,分子中负电性二茂铁基的静电势越小,NH_4^+-DFD分子平均结合能越大,超细AP/DFD混合物的撞击感度越高;对于对称性DFD,负电性二茂铁基的静电势和NH_4^+-DFD分子的平均结合能越小,DFD分子的前线轨道能级越大,超细AP/DFD混合物的撞击感度越高。The reaction characteristics between double-core ferrocene derivative(DFD)and superfine-ammonium perchlorate(AP)were analyzed from the molecular structure of DFD.The structure-property relationship between molecular structure characteristics of DFD and the impact sensitivity of superfine AP/DFD binary system was investigated.The characteristic parameters of the DFD molecule used to analyze the reactivity between AP and DFD were found.The results show that the impact sensitivity of superfine AP/DFD binary system is directly related with the electrostatic potential of negative ferrocenyl of DFD and the average binding energy between NH_4^+and DFD.Due to the differences in molecular structure of DFD,the correlation between two parameters of DFD group of bridging groups as methylene and DFD group with symmetry of molecular structure and the impact sensitivity of ultrafine AP/DFD binary system is different.For the DFD of bridge group as methylene,the lower the electrostatic potential of negative ferrocenyl of DFD,and the greater the average binding energy between NH_4^+and DFD,the higher the impact sensitivity of superfine-AP/DFD mixture.For the DFD with symmetric structure,the lower the electrostatic potential of negative ferrocenyl of DFD and the average binding energy between NH_4^+and DFD,and the greater the molecular frontier orbital energy of DFD,the higher the impact sensitivity of superfine-AP/DFD mixture.

关 键 词：超细高氯酸铵 双核二茂铁衍生物 DFD 撞击感度 分子结构 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O641[理学—物理化学]