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, cilt.93, sa.13, ss.2758-2764, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 93 Sayı: 13
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1134/s0036024419130351
  • Dergi Adı: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2758-2764
  • Anahtar Kelimeler: Cu(II)-N-allylimidazole, crystal structure, spectroscopy, DFT calculation, COPPER(II) COMPLEXES, EXCITATION-ENERGIES, METAL-COMPLEXES, IMIDAZOLE, LIGANDS
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.