A new halide hybrid compound based on Zn (II) and 3,3′-diaminodiphenylsulfone: A combined experimental and theoretical study

Abstract

• Slowly evaporation method was used to synthesize a new tetrachlorozincate hybrid compound. • Hirshfeld surfaces and their associated two-dimensional fingerprint plots provides information about the intermolecular interactions. • Vibrational study was realized based on the calculated frequencies. • HOMO-LUMO band gap energy of the crystal is 4.96 eV. • The optical properties were performed. A new organic-inorganic hybrid compound of formula (C 12 H 14 N 2 O 2 S)(ZnCl 4 ) . 1.33H 2 O was obtained by slow evaporation of a H 2 O/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 ZnCl 4 2- anions, (C 12 H 14 N 2 O 2 S) 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.