电性拓扑态指数预测硝基类含能材料撞击感度  

Prediction on impact sensitivity of nitro energetic materials by means of electrotopological state indices

作　　者：王睿[1] 蒋军成[1] 潘勇[1] 曹洪印[1] 

机构地区：[1]南京工业大学安全工程研究所,南京210009

出　　处：《固体火箭技术》2008年第6期657-662,共6页Journal of Solid Rocket Technology

基　　金：国家自然科学基金项目(29936110)资助;新世纪优秀人才支持计划(NCET-05-0505)资助

摘　　要：应用电性拓扑态(E-state)指数模拟分析了硝基类含能化合物的撞击感度,采用逐步回归构建了5个变量的定量结构-性质相关模型,模型的相关系数和标准偏差分别为0.907和0.1713,交叉验证相关系数及均方根误差分别为0.941和0.1869,模型具有较高的可靠性、相关度和预测能力。模型分析表明,电性拓扑态指数与硝基类化合物的撞击感度有较好的相关性,原子的电性状态是影响撞击感度的重要因素。The impact sensitivity of energetic nitro compounds was simulated and analyzed by means of electrotopological state （E-state） indices. A quantitative structure-property relationship （QSPR） model with 5 variables was established by using stepwise regression method. The correlation coefficient （Rmdj^2 ） and standard deviation （SD） of the model is 0.907 and 0. 171 3 respectively; cross validated coefficient （ QLOO ） is 0.941 and root mean square error （RMSE） is 0. 186 9. The model possesses better reliability, correlation degree and prediction ability. The model analysis shows that there is a better correlation between the E-state indices and the impact sensitivity of nitro compounds. The electrical state of atoms is an important influence factor of the impact sensitivity.

关 键 词：有机化学 硝基化合物 撞击感度 电性拓扑态指数 定量结构-性质相关(QSPR) 

分 类 号：TQ246.1[化学工程—有机化工]