Density functional theoretical study of transition metal carbohydrazide perchlorate complexes

The performance of SVWN5, PBE, TPSS, B3LYP and HSE functionals for reproducing the geometries of transition metal carbohydrazide perchlorates MCP (M = Co, Ni, Zn, Cd) is assessed. The HSE functional yields the most accurate geometry. Detailed NBO analyses indicate that the metal-ligand bonding scheme and mechanism of detonation initiation of CoCP and NiCP are quite different from those of ZnCP and CdCP. The correlation of energy gap with impact sensitivity and the thermochemical properties of these complexes are also discussed.