CAJ | 학술논문

在含能材料的合成及使用过程中，感度的预知很重要。文中主要对硝胺化合物分子的结构参数及电子参数进行详细研究，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。建立了硝胺的静电火花感度和最低空轨道能级、硝基所带电荷、分子构型中硝基的个数及某些组成元素比值之间的关系式。通过该关系式计算得到的静电火花感度值与实验值十分合理的接近。结果表明：该方法可用来预测硝胺的静电火花感度。
재함능재료적합성급사용과정중，감도적예지흔중요。문중주요대초알화합물분자적결구삼수급전자삼수진행상세연구，응용밀도범함이론，재B3LYP/6-311G（d ，p）수평하대분자진행궤하결구적전우화화빈솔계산。건립료초알적정전화화감도화최저공궤도능급、초기소대전하、분자구형중초기적개수급모사조성원소비치지간적관계식。통과해관계식계산득도적정전화화감도치여실험치십분합리적접근。결과표명：해방법가용래예측초알적정전화화감도。
In the process of synthesis and use of energetic materials ,it is highly desirable to be able to predict their sensitivity .The paper makes a detailed study of molecular structure and electronic parameters of Nitramine .The molecular geometries are optimized and the frequency is calculated by using DFT-B3LYP method ,with the 6-311G (d ,p) basis sets .The relation is established between the electric spark sensitivity ,the lowest unoccupied molecular orbital energy ,the Mulliken charges of nitro group and the number of the nitro group as well as the ratio of some parameters in molecular formula . The values of Electric spark sensitivity obtained by the relation are reasonably close to the experimental data .The result shows that the correlation can be used to predict the electric spark sensitivity of nitramine .