采用密度泛函理论的BLYP/DND计算方法,在3个三唑类配体中筛选出4-氨基3-肼基-5-巯基1,2,4-三唑为合成激光敏感起爆药的最优配体,并对该配体的Co、Cu、Ni、Cd4种配位化合物进行了结构优化和能量计算。通过对其优化几何构型、电荷分布、前线分子轨道及分子总能等性质进行分析,得出:与Ni、Co相比,Cu、Cd的这类化合物激光感度高。 Using BLYP / DND calculation method of density functional theory, 4-amino-3-hydrazino-5-mercapto 1,2,4-triazole was screened from three triazole ligands The ligands were optimized and the energy calculations were performed on the four coordination compounds of Co, Cu, Ni and Cd. Through the analysis of its optimized geometry, charge distribution, frontier molecular orbital and molecular energy, it is concluded that the compounds of Cu and Cd have higher laser sensitivity than Ni and Co.