A screened hybrid density functional study on energetic complexes: Cobalt, nickel and copper carbohydrazide perchlorates

The molecular geometry, electronic structure, infrared spectra, and heats of reaction and formation of cobalt and nickel tris(carbohydrazide) perchlorates as well as copper bis(carbohydrazide) perchlorate are investigated using the HSE screened hybrid density functional. The metal-ligand interaction, thermal stability, and red-shift of the amino stretching vibrations of these complexes are also discussed. Moreover, it is found there is a relationship between the energy gap and impact sensitivity.