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)

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

doi:10.1007/s11224-008-9282-2

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)

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

School of Mechatronical Engineering

Beijing Institute of Technology
Research Institute for Chemical Defense of China

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

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.

Original language	English
Pages (from-to)	269-278
Number of pages	10
Journal	Structural Chemistry
Volume	19
Issue number	2
DOIs	https://doi.org/10.1007/s11224-008-9282-2
Publication status	Published - Apr 2008

Keywords

3-Azido-1,2,4-triazole
Cadmium coordination compound
Crystal structure
Thermal decomposition

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10.1007/s11224-008-9282-2

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title = "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.",

keywords = "3-Azido-1,2,4-triazole, Cadmium coordination compound, Crystal structure, Thermal decomposition",

author = "Yan Cui and Zhang, \{Tong Lai\} and Zhang, \{Jian Guo\} and Li Yang and Jin Zhang and Hu, \{Xiao Chun\}",

year = "2008",

month = apr,

doi = "10.1007/s11224-008-9282-2",

language = "English",

volume = "19",

pages = "269--278",

journal = "Structural Chemistry",

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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 - https://www.scopus.com/pages/publications/46249111590

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 -

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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