Synthesis, Crystal Structure, and Thermal Properties of the Energetic Coordination Compound [Co(DAT)2(H2O)4](HTNR)2·2H2O (DAT = 1,5‐diaminotetrazole)

Abstract

AbstractA new coordination complex, [Co(DAT)2(H2O)4](HTNR)2·2H2O [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(H2O)4](HTNR)2·2H2O in the crystalline state is determined by X‐ray crystallography is as follows: monoclinic, C2/c, a = 19.216(3) Å, b = 5.4992(8) Å, c = 30.418(5) Å, β = 104.500(5), V = 3112.0(8) Å3, Z = 4, ρcalc. = 1.851 g·cm–3, R1 = 0.0271 and wR2 = (all data) 0.0674. The central cobalt(II) cation is coordinated by two nitrogen atoms of two DAT and four oxygen atoms of four H2O ligand molecules to form a six‐coordinate and slightly distorted octahedral structure. Extensive intermolecular hydrogen bonds link molecular units of [Co(DAT)2(H2O)4(HTNR)2·2H2O 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.