分子的价连通性指数与炸药冲击波感度的相关性研究

THE CORRELATIONS OF SHOCK SENSITIVITY WITH MOLECULAR VALENCE CONNECTIVITY FOR SOME NITRAMINES AND NITROALIPHATICS

关键词:  硝胺  硝基化合物  分子结构  冲击感度  ~＋分子拓朴指数

Key words:  Nitramine  Nitro compound  Molecular structure  Molecular topologizing index

摘要:

以分子拓朴指数（分子价连通性指数）作为分子结构的数值化方法，定量地研究了某些硝胺和脂肪族硝基化合物的冲击波感度（ＳＳ）与分子结构的关系。结果表明，零级和一级分子价连通性指数与冲击波感度之间线性相关系数均大于０．９５。由此可以看出，将分子拓朴指数引入含能化合物的结构与性质的相关性研究是可行的。

Abstract:

The correlations of shock sensitivity(SS)with molecular structure for some nitramines and nitroaliphatics were investigated quantitatively by using the topological index(molecular valence connectivity) as the molecular structure numerical representation approach. The results show that good correlations exist in the zero order connectivity or the first order connectivity──shock sensitivity relationships, and all correlation coeffieients are greater than 0. 95. Hence, it is valid to intruduce topological indexes into structure-property correlation investigations.