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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)

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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.

Index Abstract

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.

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Acknowledgments

This work is supported by NSAF Foundation (No. 10776002) of National Natural Science Foundation of China and China Academy of Engineering Physics.

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Authors and Affiliations

  1. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, China

    Yan Cui, Tong Lai Zhang, Jian Guo Zhang, Li Yang, Jin Zhang & Xiao Chun Hu

  2. The 6th Department, Research Institute of Chemical Defense, Beijing, 102205, China

    Yan Cui

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  1. Yan Cui
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  2. Tong Lai Zhang
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  3. Jian Guo Zhang
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  4. Li Yang
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  5. Jin Zhang
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Correspondence to Tong Lai Zhang.

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Cui, Y., Zhang, T.L., Zhang, J.G. et al. 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). Struct Chem 19, 269–278 (2008). https://doi.org/10.1007/s11224-008-9282-2

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  • DOI: https://doi.org/10.1007/s11224-008-9282-2

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