DFT Study on Primary Explosives of Coordination Compound with Triazoles as Ligands
WANG Yan-lan SHENG Di-lun MA Feng-e ZHU Ya-hong CHEN Li-kui YANG BinThe 213th Research Institute of China Ordnance Industry, Xi'an, 710061
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 energyHOMO, LUMOenergy gap were also calculated. Finally, the laser sensitivity of Cu and Cd compound were found higher than that of Ni and Co.
【CateGory Index】： TQ563