硝基炸药撞击感度的QSPR研究

QSPR Study on the Impact Sensitivity of Nitroaromatics

对37种硝基芳烃化合物进行了DFT-B3LYP/6-311+G(d,p)水平全优化计算,据所得量子化学参数建立了硝基芳烃化合物撞击感度的定量结构-性质关系(QSPR)模型,结果表明,硝基芳烃的撞击感度主要由硝基个数、氨基个数、芳香性NICS(1)、最长C-NO2键键长、HOMO以及α-C-H(0/1)等决定。硝基增加撞击感度而氨基降低撞击感度。文章用SPSSV13.0软件建立了芳香族炸药的撞击感度的QSPR模型,其相关系数为0.94,调整相关系数为0.86,我们所建立的QSPR模型为设计钝感炸药提供了一定的指导作用。

The DFF- B3LYP method, with the basis set 6 -311 ＋ G（d,p）, was employed to calculate the molecular geometries and electronic structures of 41 nitroaromatics. According to the type of substituents, the impact sensitivity （LgH50） of these compounds along with 21 descriptors was used to establish the quantitative structure -property relationships（QSPRs）. The results indicate that the numbers of nitro group and amido group, aromatieity index NICS（ 1 ）, the longest C -NO2 bondlength,HOMO, indicator of -CH inα（0 or 1 ） affect the impact sensitivity of these compounds. A nitro group substitution increases the impact sensitivity of the compounds, and on the contrary, an am/do group decreases their impact sensitivity. The relationships between the impact sensitivity of aromatic explosives and the descriptors are established by QSPR method in SPSS V13.0 program package, and the correlative coefficient is 0.94, the R2adj is 0.86. The study will also be beneficial to the molecular design of insensitivity explosives.