Ultrasound irradiation synthesis of novel copper(II) complex with the 2-thiophenimidazoline ligand: SC-XRD, HSA, and DFT study

Abstract

A novel coordination CuCl₂(L)₂ complex was synthesized by complexation of the 2-thiophenimidazoline ligand with CuCl₂.2H₂O in less than 10 min. The synthesis was done using ultrasound irradiation in an ethanol solvent. The complexation was confirmed using CHN and FT-IR analysis and linked to the theoretical IR and DFT calculations. The single-crystal X-ray diffraction approach was employed to figure out the arrangement of atoms in the crystal structure of the CuCl₂(L)₂ complex. The copper ion is coordinated by two symmetry-related non-chelating 2-thiophenimidazoline ligands and two symmetry-related chlorine atoms. 2-Thiophenimidazoline ligands coordinate with the metal center by N-atom, whereas S-atom does not coordinate with the metal center. The X-ray results revealed a square planar coordination geometry, as evident from the respective bond angles around the Cu(II) ion. Hirshfeld surface analysis was done to learn more about intermolecular contacts. Theoretical calculations were carried out using DFT employing the B3LYP/Def2-TZVP level of theory, which showed that theoretical conclusions were reliable with experimental data.