关键词: 硝胺;硝基化合物;分子结构;冲击感度;~＋分子拓朴指数

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.

Key words: Nitramine;Nitro compound;Molecular structure;Molecular topologizing index