采用电性拓扑态(electrotopologieal state,E-state)指数模拟分析了20种均三硝基苯类化合物的撞击感度,构建了4变量的定量结构-性质相关(QSPR)模型,其相关系数和标准偏差分别为0.929和0.079,具有较高的可靠性和相关度。模型分析表明:影响均三硝基苯类化合物撞击感度的主要因素为4个ETSI描述符对应的子结构,即saCa,-N=^ =,-CH2-和-O-。说明原子的电性状态对撞击感度有重要影响。
A quantitative structure-property relationship (QSPR) model with 4 variables was established with eleetrotopologieal state (E-state) indices, and was used to analyze the impact sensitivity of 20 kinds of nitroaromaties. The correlation coefficient and standard deviation of the model are 0. 929 and 0. 079. The model possesses better reliability and correlation. Results show that the main structural factors influencing the impact sensitivity of m-nitroaromatics arc the 4 sub-structures such as saCa-N = ^=,-CH2- arid -0-,which indicate that the electrical condition of atoms is an important factor affecting the impact sensitivity.