1,3,5-三硝基苯类化合物的撞击感度与分子拓扑指数

Correlation between impact sensitivity of nitroaromatics and molecular topological index

关键词:  硝基化合物  冲击感度  分子结构  分子拓扑指数

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

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。

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