Preparation, crystal structure, thermal decomposition, quantum chemical calculations on [K(ZTO)⋅H2O]∞ and its ligand ZTO

Abstract A novel potassium complex has been synthesized and characterized under the non-isothermal conditions by DSC and TG-DTG method. The 4,4-azo-1,2,4-triazol-5-one (ZTO) has the molecular formula C 4 H 4 N 8 O 2 . The thermodynamic parameters, HOMO–LUMO energy gap, total energy and electrostatic potential (MEP) of ZTO are conducted by density functional theory DFT/B3LYP calculation method with 6-311G basis set. In the coordination polymer, with the ligand anion (ZTO − ) as space linkers, two types of potassium atoms centers are joined together to form three-dimensional frameworks. The enthalpy, apparent activation energy and pre-exponential factor of the second exothermic decomposition reaction are 85.43 kJ mol −1 , 414.4 kJ mol −1 and 10 37.92  s −1 , respectively. The critical temperature of thermal explosion (T b ) for [K(ZTO)⋅H 2 O] ∞ is 275.08 °C. [K(ZTO)⋅H 2 O] ∞ CCDC: 902339.