TY - JOUR
T1 - 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)
AU - Cui, Yan
AU - Zhang, Tong Lai
AU - Zhang, Jian Guo
AU - Yang, Li
AU - Zhang, Jin
AU - Hu, Xiao Chun
PY - 2008/4
Y1 - 2008/4
N2 - 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.
AB - 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.
KW - 3-Azido-1,2,4-triazole
KW - Cadmium coordination compound
KW - Crystal structure
KW - Thermal decomposition
UR - http://www.scopus.com/inward/record.url?scp=46249111590&partnerID=8YFLogxK
U2 - 10.1007/s11224-008-9282-2
DO - 10.1007/s11224-008-9282-2
M3 - Article
AN - SCOPUS:46249111590
SN - 1040-0400
VL - 19
SP - 269
EP - 278
JO - Structural Chemistry
JF - Structural Chemistry
IS - 2
ER -