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Synthesis, Crystal Structure, and Thermal Properties of the Energetic Coordination Compound [Co(DAT) 2 (H 2 O) 4 ](HTNR) 2 ·2H 2 O (DAT = 1,5‐diaminotetrazole)
Author(s) -
Zhang Jianguo,
Wei Lei,
Cui Yan,
Zhang Tonglai,
Zhou Zunning,
Yang Li
Publication year - 2011
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201100222
Subject(s) - monoclinic crystal system , crystallography , chemistry , crystal structure , octahedron , molecule , hydrogen bond , infrared spectroscopy , thermal decomposition , organic chemistry
A new coordination complex, [Co(DAT) 2 (H 2 O) 4 ](HTNR) 2 · 2H 2 O [DAT = 1,5‐diaminotetrazole, HTNR = 2,4,6‐trinitroresorcinol (styphnic acid)], was obtained in high yield and characterized by elemental analysis and Fourier‐transform infrared (FT‐IR) spectroscopy. The molecular structure of [Co(DAT) 2 (H 2 O) 4 ](HTNR) 2 · 2H 2 O in the crystalline state is determined by X‐ray crystallography is as follows: monoclinic, C 2/ c , a = 19.216(3) Å, b = 5.4992(8) Å, c = 30.418(5) Å, β = 104.500(5), V = 3112.0(8) Å 3 , Z = 4, ρ calc. = 1.851 g · cm –3 , R 1 = 0.0271 and wR 2 = (all data) 0.0674. The central cobalt(II) cation is coordinated by two nitrogen atoms of two DAT and four oxygen atoms of four H 2 O ligand molecules to form a six‐coordinate and slightly distorted octahedral structure. Extensive intermolecular hydrogen bonds link molecular units of [Co(DAT) 2 (H 2 O) 4 (HTNR) 2 · 2H 2 O together to form a 3D net structure with pore canals. The thermal decomposition mechanism for the title compound was predicted based on DSC, TG‐DTG, and FT‐IR analyses and non‐kinetic parameters of the first exothermic process were estimated by applying the Kissinger, Starink, and Ozawa–Doyle methods.