Density Functional Theoretical Study on 5,5′-azotetrazolate Nonmetallic Salts

The structures, infrared spectra, and cation stability of seven 5,5′-azotetrazolate nonmetallic salts are investigated by using B3LYP method with 6-311+G (d) basis set. The salts are guanidinium (GZT), aminoguanidinium (AGZT), diaminoguanidinium (DAGZT), triaminoguanidinium (TAGZT), azidoformamidinium (AFZT), ammonium (AZT), and hydrazinium (HZT). The calculated results indicate that the carbon and nitrogen atoms of the cations in seven nonmetallic salts are characterized to be sp2 hybrid atoms, and the ranges of characteristic absorption peaks in IR spectra of the seven nonmetallic salts are approximative consistent. All their cations are stable and their stabilities decrease with the increase in their nitrogen contents.