Synthesis, Spectroscopy, X-ray Crystallography, and DFT Studies of Dichlorobis[1-(allyl)-1H-imidazole-kappa N-3]copper(II)

Yildirim I., FIRINCI R., Gunay M. E., Özdemir N.

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, vol.93, no.13, pp.2758-2764, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 93 Issue: 13
  • Publication Date: 2019
  • Doi Number: 10.1134/s0036024419130351
  • Journal Name: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2758-2764
  • Keywords: Cu(II)-N-allylimidazole, crystal structure, spectroscopy, DFT calculation, COPPER(II) COMPLEXES, EXCITATION-ENERGIES, METAL-COMPLEXES, IMIDAZOLE, LIGANDS
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The synthesis and characterization of Cu(II) complex bearing N-allylimidazole as ligand have been described and studied by elemental analyses and spectroscopic (FT-IR, UV-Vis) measurements. Molecular structure of Cu(II)-N-allyl complex has been determined crystallographically. In order to support the experimental results, density functional theory calculations were performed at the B3LYP level. Single crystal X-ray structural analysis demonstrate that the metal ion adopts a seesaw coordination geometry arising from two imidazole nitrogen and two chlorides, and stabilization of the crystal structure was achieved by means of C-H center dot center dot center dot Cl interactions. TD-DFT computations imply that the electronic transitions were mainly arisen from the beta-spin molecular orbitals.