多硝基芳香族化合物的静电火花感度与分子的电子性质的关系

主要研究多硝基芳香族化合物的静电火花感度与分子的电子性质的关系。应用密度泛函理论,在B3LYP/6-311G(d,p)水平下对分子进行几何结构的全优化和频率计算,建立了静电火花感度与最低空轨道能级、硝基所带的电荷、芳香环的个数以及芳香环上某些取代基的个数之间的关系式。试验组的17种化合物和测试组的11种化合物,通过该关系式计算得到的静电火花感度值与试验值十分合理的接近。因此,该方法可用来预测多硝基芳香族化合物的静电火花感度。

Relation between electric spark sensitivity of polynitroaromatic compounds and their molecular electronic properties

In this paper,a relationship between electric spark sensitivity and molecular electronic properties is studied for polynitroaromatic compounds.We use DFT-B3 LYP method,with the 6-311G（d,p） basis sets,to fully optimize molecular geometries and frequency calculations.We have established the relation between electric spark sensitivity and the lowest unoccupied molecular orbital energy and the Mulliken charges of the nitro group,and the number of the aromatic ring as well as certain substituted groups attached to the aromatic ring.Electric spark sensitivities calculated by such correlation are reasonably close to the experimental data for both 17 polynitroaromatic explosives as training set and 11 polynitroaromatic explosives as test set.So the correlation can be used to predict the electric spark sensitivity of polynitroaromatic compounds.