Crystal structure and computed properties of a coordination compound [Zn(ATZ)2(N3)2]3(H2O)2 (ATZ=4-Amino-1,2,4-triazole)

A nitrogen-rich coordination compound [Zn(ATZ)(2)(N-3)(2)](3)(H2O)(2) (1, ATZ = 4-amino-1,2,4-triazole) was prepared and fully characterized. The crystal structure is triclinic, space group P2(1)/n. Thermal decomposition mechanisms of the compound were predicted based on DSC, TG-DTG and FTIR analyses. The kinetic parameters of the first exothermic process of 1 were studied both by the Kissinger's method and Ozawa-Doyle's method. The critical temperature of thermal explosion, entropies of activation (Delta S-not equal), enthalpies of activation (Delta H-not equal), and free energies of activation (Delta G(not equal)) were calculated.