1,3,5-三硝基苯类化合物的撞击感度与分子拓扑指数

推进技术 ›› 2000, Vol. 21 ›› Issue (5): 69-72.

1,3,5-三硝基苯类化合物的撞击感度与分子拓扑指数

李疏芬,王进

中国科学技术大学化学物理系!安徽合肥230026;中国科学技术大学化学物理系!安徽合肥230026

发布日期:2021-08-15

Correlation between impact sensitivity of nitroaromatics and molecular topological index

Dept of Chemical Physics,Univ of Science and Technology of China,Hefei 230026,China;Dept of Chemical Physics,Univ of Science and Technology of China,Hefei 230026,China

Published:2021-08-15

摘要/Abstract

摘要： 选取两种分子拓扑指数———分子联接度指数与键参数连通性指数 ,分别研究了含能化合物 1,3,5 三硝基苯类化合物的分子结构与撞击感度间的关系。用分子拓扑学方法 ,计算了该类化合物的分子拓扑指数 ,结果表明 ,分子拓扑性质与撞击感度之间呈明显的相关性 ,并与量子化学计算方法的结果相一致 ,反映了引发基团与其它强授电子基团是影响撞击感度的重要因素。

关键词: 硝基化合物;冲击感度;分子结构;分子拓扑指数

Abstract: In order to study the relationship between molecular structure and impact sensitivity for energetic compound 1,3,5 three nitrobenzene, two molecular topological indexs molecular connectivity index and bond parameter connectivity index were selected Molecular topological indexs of 1,3,5 tri nitrobenzene are calculated using molecular topological method The result shows there is obvious correlation between molecular topological characteristics and impact sensitivity, which is consistent with quantum chemistry calculation The result also reflects that the trigger group and other donor electron group can significantly influence impact sensitivity

Key words: Nitro compound;Impact sensitivity;Molecular structure;Molecular topologizing index

李疏芬,王进. 1,3,5-三硝基苯类化合物的撞击感度与分子拓扑指数[J]. 推进技术, 2000, 21(5): 69-72.