火炸药学报2016，Vol.39Issue(5)：58-63,6.DOI:10.14077/j.issn.1007-7812.2016.05.009
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
摘要
Abstract
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 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 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 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Key words
superfine-AP/double-core ferrocene derivative/DFD/impact sensitivity/molecular structure分类
军事科技引用本文复制引用
张炜,周星,鲍桐,邓蕾,姜本正,杨军,周俊红,俞艳..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[J].火炸药学报,2016,39(5):58-63,6.基金项目
国家自然科学基金/NSAF联合基金(U1230102) （U1230102）
