Synthesis, X-ray crystallography, Hirshfeld surface analysis, thermal properties and DFT/TD-DFT calculations of a new material hybrid ionic (C10H18N2O82+.2ClO4−.4H2O)

Abstract

A new hybrid material ionic ethylenediamin-1,2-iumtetraacetic acid bisperchlorate tetrahydrate (C10H18N2O82+.2ClO4−.4H2O) as a single crystal was synthesized by the simple reaction of EthyleneDiamineTetraAcetic acid (EDTA) with perchloric acid in distillated water taken in the 1:2 molar ratio. Its structure was identified by single-crystal X-ray diffraction, studied by UV-Vis, and FT-IR. The title crystal belongs to monoclinic system with space group P21/n symmetry and Z = 2, a = 5.5218(4) Å, b = 13.9162(12) Å, c =14.3739(14) Å and β = 99.535(8) °. The supramolecular 3D-network was discussed through the XRD data and the Hirshfeld surface analyses, those last determine qualitatively and quantitatively the intermolecular interactions present in the solid state. The vibrational spectroscopic FT-IR analysis of the hybrid material was carried out and the experimental vibrational frequencies were in the good agreement with theoretical values and with the structure of the title compound. The UV-Vis absorption spectrum shows that the crystal has a good optical transmittance in the entire visible region. The study of the thermal decomposition of C10H18N2O82+.2ClO4−.4H2O was also studied using TGA/DTG and DSC techniques and reveals that the material has a good thermal stability with melting point about 273°C.DFT computations were carried out using B3LYP/6-311G(d, p) method to compute the optimized structures of (C10H18N2O82+.2ClO4−.4H2O), (C10H18N2O82+) and (C10H16N2O82) and their reactivity parameters (chemical potential (μ), hardness (η),the fractions of electrons transferred (ΔN), Fukui functions and dual descriptor). The experimental absorption properties were compared with the theoretical data obtained by TD-DFT method. The computational results are well in line with the experimental data.