Synthesis, characterization, SC-XRD, HSA and DFT study of a novel copper(I) iodide complex with 2-(thiophen-2-yl)-4,5-dihydro-1H-imidazole ligand: An experimental and theoretical approach

The reaction of 2-cyanothiophene with ethylenediamine under the irradiation of ultrasound waves produces a new imidazole ligand (L). The reaction of this ligand with copper(I) iodide in THF led to the CuI(L)(2) complex. The structures of the synthesized compounds were studied with the help of FT-IR, H-1 NMR, and combustion analysis techniques. The crystal structure of the copper(I) complex was determined by the single crystal X-ray diffraction technique, which revealed that the coordination geometry is square pyramidal and crystal packing is stabilized with the help of strong and weak non-covalent interactions. To further investigate the intermolecular interactions, Hirshfeld surface analysis (HSA) was carried out. The DFT parameters calculated with the use of the B3LYP/Def2-TZVP level of theory showed that the calculated outputs comply with the experimental results. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The reaction of 2-cyanothiophene with ethylenediamine under ultrasound waves produced a new imidazole ligand (L), which then reacted with copper(I) iodide in THF to form the CuI(L)(2) complex. The crystal structure of the copper(I) complex was determined to be square pyramidal, with stabilizing crystal packing through strong and weak non-covalent interactions. Hirshfeld surface analysis (HSA) was performed to investigate intermolecular interactions, and DFT calculations showed agreement with experimental results.