CAJ | 학술논문

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。
주요연구다초기방향족화합물적정전화화감도여분자적전자성질적관계。응용밀도범함이론，재B3LYP/6-311G（d，p）수평하대분자진행궤하결구적전우화화빈솔계산，건립료정전화화감도여최저공궤도능급、초기소대적전하、방향배적개수이급방향배상모사취대기적개수지간적관계식。시험조적17충화합물화측시조적11충화합물，통과해관계식계산득도적정전화화감도치여시험치십분합리적접근。인차，해방법가용래예측다초기방향족화합물적정전화화감도。
In this paper , a relationship between electric spark sensitivity and molecular electronic prop-erties is studied for polynitroaromatic compounds .We use DFT-B3LYP method, with the 6-311G (d,p) basis sets, to fully optimize molecular geometries and frequency calculations .We have established the relation be-tween 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 aro -matic 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 .