A new organic-inorganic hybrid compound of formula (C12H14N2O2S)(ZnCl4).1 center dot.33H2O was obtained by slow evaporation of a H2O/EtOH solution at room temperature. The solid-state structure, determined by single X-ray crystal diffraction, indicates that the synthesized compound crystallizes in the triclinic system with P-1 space group. The title compound was further characterized by spectroscopies analysis (Infrared, Raman and UV-Visible) and its thermal behavior was investigated by using TGA and DSC. In the crystal packing ZnCl42- anions, (C12H14N2O2S)2+ cations and water molecules are present. The stability of the three-dimensional framework is assured via intermolecular hydrogen bonds, which were analyzed by using Hirshfeld Surface analysis. Vibrational and UV-vis spectra of the investigated compound were recorded and discussed. Theoretical calculations were carried out by using the PM6 semiempirical model. Moreover, Molecular Electrostatic Potential (MEP) map and the frontier molecular orbitals (HOMO-LUMO) of the compound were calculated and discussed using the optimized structure.
A new halide hybrid compound based on Zn (II) and 3,3'-diaminodiphenylsulfone: A combined experimental and theoretical study / Mahroug, A; Ltaief, H; Paoli, P; Rossi, P; Belhouchet, M. - In: INORGANIC CHEMISTRY COMMUNICATIONS. - ISSN 1387-7003. - STAMPA. - 146:(2022), pp. 110174-110181. [10.1016/j.inoche.2022.110174]
A new halide hybrid compound based on Zn (II) and 3,3'-diaminodiphenylsulfone: A combined experimental and theoretical study
Paoli, PMembro del Collaboration Group
;Rossi, PMembro del Collaboration Group
;
2022
Abstract
A new organic-inorganic hybrid compound of formula (C12H14N2O2S)(ZnCl4).1 center dot.33H2O was obtained by slow evaporation of a H2O/EtOH solution at room temperature. The solid-state structure, determined by single X-ray crystal diffraction, indicates that the synthesized compound crystallizes in the triclinic system with P-1 space group. The title compound was further characterized by spectroscopies analysis (Infrared, Raman and UV-Visible) and its thermal behavior was investigated by using TGA and DSC. In the crystal packing ZnCl42- anions, (C12H14N2O2S)2+ cations and water molecules are present. The stability of the three-dimensional framework is assured via intermolecular hydrogen bonds, which were analyzed by using Hirshfeld Surface analysis. Vibrational and UV-vis spectra of the investigated compound were recorded and discussed. Theoretical calculations were carried out by using the PM6 semiempirical model. Moreover, Molecular Electrostatic Potential (MEP) map and the frontier molecular orbitals (HOMO-LUMO) of the compound were calculated and discussed using the optimized structure.
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