多硝基芳烃撞击感度的电性拓扑研究

Investigation of Relationship Between the Impact Sensitivity and the Electrotopological State Index for Polynitroaromatics

以原子类型电性拓扑态指数(Ek)表征多硝基芳烃的分子结构.通过多元线性回归及最佳变量子集方法建立多硝基芳烃撞击感度(lgH50)与电性拓扑态指数的五元线性相关模型(QSPR),其相关系数R为0.930,估计标准误差s为0.356.经Jacknnife检验,该模型具有良好的稳定性与预测能力.预测结果揭示影响多硝基芳烃撞击感度的主要结构因素为供电子基团—CH2—,—O—,—NH2以及吸电子基团=O,—Cl等5种结构碎片,它们与引发键C—NO2离解能密切相关.因此,电性拓扑态指数可用于多硝基芳烃撞击感度的定量相关研究.

An atom-type electrotopological state index （Ek） was used to describe the structures of polynitroaromatics and a quantitative linear relationship model （QSPR） between the Ek and the impact sensitivity （lg H50） was developed by using multiple linear regression and Leaps-and-Bounds regression. For the QSPR model,the correlation coefficient （R） is 0. 930,the standard deviation value （s） 0. 356. It is verified by Jacknnife test that the QSPR has good robustness and predictive ability. The result shows that main structural factors influencing the impact sensitivity of polynitroaromatics are 5 substructures： donor group -CH2- , -O- , -NH2 ,and electron withdrawing group -O , -Cl ,which are related with the bond dissociation energy of the trigger bond C-NO2 . Hence,the electrotopological state index can be used to study the quantitative structure-impact sensitivity relationship of polynitroaromatics.