Theoretical study about the 5-azido-1H-tetrazole and its ion salts

Periodic DFT method has been firstly used to calculate the bulk structure, electronic structure, electrical transferring and thermodynamic properties of crystalline 5-azido-1H-tetrazole (HCN7) and its four different salts. The anion CN7 (-) was included in all of the salts such as ammonium 5-azidotetrazolate ([NH4](+)[CN7](-)), hydrazinium 5-azidotetrazolate ([N2H5](+)[CN7](-)), guanidinium 5-azidotetrazolate ([CH6N3](+)[CN7](-) center dot H2O) and 1-aminoguanidinium 5- azidotetrazolate ([CH7N4](+)[CN7](-)). The simulation is in reasonable agreement with the experimental results. It is found the salts of HCN7 are more stable than itself because the band gap of the salts is larger. The density of state shows the p states of them (including HCN7 and its four salts) have played a very significant role in the reaction.