电性拓扑状态指数预测硝基类含能材料静电感度  

Prediction of the Electrostatic Sensitivity of Nitro Compounds with Electrotopological State Indices

作　　者：周璐璐[1] 蒋军成[1] 潘勇[1] 王睿[1] 

机构地区：[1]南京工业大学安全工程研究所江苏省城市与工业安全重点实验室,江苏南京210009

出　　处：《含能材料》2011年第6期616-620,共5页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金(20976081和21006045);江苏省自然科学基金(BK2009360和BK2010554);高等学校博士学科点专项科研基金(200802910007)资助

摘　　要：应用电性拓扑状态(Electrotopological State,E-state)指数模拟分析了16种硝胺类化合物和34种硝基芳烃化合物的静电感度。用多元线性回归的方法对两组物质建立定量结构-性质相关(QSPR)模型,硝胺类化合物模型的相关系数和标准偏差分别为0.782和0.217,硝基芳烃化合物模型的相关系数和标准偏差分别为0.717和0.195。模型分析表明:原子类型电性拓扑状态指数与硝基类含能材料静电感度有较好的相关性,可有效对硝基类含能材料静电感度进行预测;同时,电性效应是影响静电感度的重要因素。The relationship between the electrostatic sensitivity and the molecular structure for 16 kinds of nitramine compounds and 34 kinds of nitro aromatic compounds were established based on the theory of the electrotopological state（E-state）.Quantitative structure-property relationship（QSPR） model by Multiple linear regression method were established.The correlation coefficient and standard deviation of the nitramine compounds were 0.782 and 0.217,respectively,and those of the nitro aromatic compounds were 0.717 and 0.195.Analysis of the model show that there is a better correlation between the electrotopological state indices for atom type and the electrostatic sensitivity of the nitro class energetic materials,and it can be used to predict the electrostatic sensitivity of nitro compounds effectively.The electrical condition of atoms affects the electrostatic sensitivity importantly.

关 键 词：有机化学 硝基类含能材料 静电感度 电性拓扑状态指数 定量结构-性质相关性(QSPR) 

分 类 号：TQ560.1[化学工程—炸药化工]