【摘要】 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。更多还原

【Abstract】 This paper choose 4-amino-3-hydrazino-5-mercapto-l,2,4-triazole as ligand used in laser sensitive primary explosives from three kinds of triazole derivatives by BLYP/DNP method of DFT. The coordination compounds of Co、Cu、 Ni、Cd with 4-amino-3-hydrazno-5-mercapto-l,2,4-triazole as ligands were fully optimized and their energy were calculated. The geometry parameters, election structure and total energy&HOMO, LUMO&energy gap were also calculated. Finally, the laser sensitivity of Cu and Cd compound were found higher than that of Ni and Co.更多还原