偶氮四唑非金属盐的分子结构和热分解参数与其撞击感度间关联关系的研究

摘要

采用DFT方法对偶氮四唑胍盐（GZT）等6种偶氮四唑非金属盐进行了B3LYP/6-31G水平的几何结构全优化,计算了分子的最低空轨道能量（ELUMO）、最高占有轨道能量（EHOMO）及原子上的电荷分布等分子结构参数.研究了偶氮四唑非金属盐的分子结构参数（包括氧平衡）和热分解参数（热分解温度和热分解活化能等）与其撞击感度之间的相关性.结果表明,偶氮四唑非金属盐的氧平衡越低,撞击感度越低;热分解温度和热分解活化能越低,撞击感度越高;取代基团上所带正电荷越大,撞击感度越低.%Geometry conformations of six azotetrazolate nonmetallic salts such as guanidinium azotetra- zolate （GZT） etc. were optimized by density functional theory （DFT） at the level of B3LYP/6-31G. Molecular structure parameters such as the energy of lowest unoccupied molecular orbital （ELoMO）, the energy of highest occupied molecular orbital （EHoMO） and the atom charge of six azotetrazolate nonmetallic salts were calculated. Relationships between the impact sensitivity and those molecular structure parameters or thermodecomposition parameters were investigated. Results showed that the impact sensitivity had good relationships with parameters such as oxygen balance, thermodecomposition temperature, thermodecomposition activation energy or net atom charge on substituted groups in cation. More precisely, the impact sensitivities decrease with the decrease in oxygen balance or increase with the decrease in the thermodecomposition temperature or activation energy or the net atom charge on substituted groups.