Preparation, molecular structure, and thermal analyses of a novel coordination compound [Cd(AZT)4(H2O)2](PA)2 · 4H2O (AZT = 3-azido-1,2,4-triazole, PA = picrate)

Abstract

The crystal structure of 3-azido-1,2,4-triazole (AZT) has been determined. A novel coordination compound [Cd(AZT)4(H2O)2](PA)2 · 4H2O has been synthesized by using 3-azido-1,2,4-triazole as ligand, and its structure has been characterized by using X-ray single crystal diffraction, elemental analysis, and FT-IR spectroscopy. Each cadmium (II) center is coordinated with four N atoms of four AZT molecules and two O atoms of two H2O molecules to form a slightly distorted octahedron. The optimized molecular structure and NBO charges of 3-azido-1,2,4-triazole have been obtained from the density functional theory (DFT) with the B3LYP method employing the 6-311 + G** basis sets. Thermal decomposition mechanism of [Cd(AZT)4(H2O)2](PA)2 · 4H2O has been predicted based on DSC, TG-DTG, and FT-IR analyses. The kinetic parameters of the first exothermic process of [Cd(AZT)4(H2O)2](PA)2 · 4H2O were studied by applying the Kissinger’s and Ozawa-Doyle’s methods. A novel coordination compound [Cd(AZT)4(H2O)2](PA)2 · 4H2O has been synthesized by using 3-azido-1,2,4-triazole as ligand and its structure has been characterized by using X-ray single crystal diffraction, elemental analysis, and FT-IR spectroscopy. Each cadmium (II) center is coordinated to form a slightly distorted octahedron. Thermal decomposition mechanism of [Cd(AZT)4(H2O)2](PA)2 · 4H2O has been predicted based on DSC, TG-DTG, and FT-IR analyses.