New Cd(II) complex derived from (1-methylimidazol-2-yl) methanol: Synthesis, crystal structure, spectroscopic study, DFT and TD-DFT calculations, antimicrobial activity and free-radical scavenging capacity

• Published in: Journal of molecular structure Vol. 1257; p. 132583
• Main Authors: Benhassine, Anfel, Chouiter, Mohamed Imed, Kara Ali, Mounira, Kacem-Chaouche, Noureddine, Merazig, Hocine, Bencharif, Mustapha, Belfaitah, Ali
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.06.2022
• Subjects: Biological activity; Cd(II) complex; DFT calculations; Imidazole; IR and UV-vis spectroscopy; X-ray crystal structure; X-ray crystal structure; IR and UV-vis spectroscopy; Cd(II) complex; Imidazole; Biological activity; DFT calculations
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.132583

•A new Cd(II) complex based on (1-methylimidazol-2-yl)methanol was prepared and characterized by characterized by single-crystal X-ray diffraction, elemental analysis, IR and UV-vis spectroscopy.•Detailed theoretical studies (structural parameters, IR and UV-vis spectral data) and others properties such as chemical bonding analysis (QTAIM, RDG, DOS, NPA) and others have been carried out by DFT methods using B3LYP density functional.•The free ligand and its Cd(II) complex were screened and evaluated for their potential as antioxidant as well as antimicrobial agents and the structure-activity- relationships were discussed. A combined experimental and theoretical study of new complex with a formula of [Cd(Hmim)2(OAc)2], where Hmim stands for (1-methyl-1H-imidazol-2-yl) methanol has been reported. The complex was characterized by single-crystal X-ray diffraction, elemental analysis, FT-IR and UV-vis spectroscopy. The crystal structure of the complex shows that two Hmim and two carboxylate groups are coordinated to the Cd(II) ion in monodentate fashion through the nitrogen and carboxylic oxygen atoms displaying a distorted tetrahedral geometry. Detailed theoretical studies were performed using DFT and TD-DFT calculations, other properties such as chemical bonding analysis (QTAIM, RDG, DOS) have been also carried out and are in agreement with the experimental results. The ligand and its Cd(II) complex have been screened in vitro and evaluated for their potential as DPPH radical scavengers as well as antimicrobial agents against five pathogenic microorganisms such as Gram-positive and Gram-negative bacteria, a yeast and a fungus using the agar diffusion method. The SAR study showed that the free ligand exerts no inhibitory activity, except a moderate activity against the yeast, while the complex exhibits an antimicrobial activity more potent or similar to that of standard drugs against all selected microorganisms, and a moderate to interesting antioxidant potential compared to Vitamin C as control. [Display omitted]