Solid state structural investigations of the bis(chalcone) compound with single crystal X-ray crystallography, DFT, gamma-ray spectroscopy and chemical spectroscopy methods

Yakali G., Bicer A., EKE C., Cin G.

RADIATION PHYSICS AND CHEMISTRY, vol.145, pp.89-96, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 145
  • Publication Date: 2018
  • Doi Number: 10.1016/j.radphyschem.2017.12.002
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.89-96
  • Keywords: Bis(chalcone), X-ray, Bifurcate hydrogen bonds, Infrared spectra, UV-Vis spectra, Photoactivation analysis, Gamma-ray spectroscopy, PHOTON-ACTIVATION ANALYSIS, ENVIRONMENTAL MATERIALS, MIXED SYSTEM, CHALCONE, SAMPLES, ACCELERATOR, DIFFRACTION, IRRADIATION, THALLIUM
  • Akdeniz University Affiliated: Yes


A bis(chalcone), (2E,6E)-2,6-bis((E)-3phenylallidene)cyclohexanone, was characterized by H-1 NMR, C-13 NMR, FTIR, UV-Vis spectroscopy, gamma-ray spectroscopy and single crystal X- ray structural analysis. The optimized molecular structure of the compound is calculated using DFT/B3LYP with 6.31G (d,p) level. The calculated geometrical parameters are in good agreement with the experimental data obtained from our reported X-ray structure. The powder and single crystal compounds were gama-irradiated using clinical electron linear accelerator and Co-60 gamma-ray source, respectively. Spectral studies (H-1 NMR, C-13 NMR, FM( and UV-Vis) of powder chalcone compound were also investigated before and after irradiation. Depending on the irradiation notable changes were observed in spectral features powder sample. Single crystal X-ray diffraction investigation shows that both unirradiated and irradiated single crystal samples crystallizes in a orthorhombic crystal system in the centrosymmetric space group Pbcn and exhibits an C-H..O intramolecular and intermolecular hydrogen bonds. The crystal packing is stabilised by strong intermolecular bifurcate C-H..O hydrogen bonds and pi...pi stacking interactions. The asymmetric unit of the title compound contains one-half of a molecule. The other half of the molecule is generated with (1-x,y,-3/2-z) symmetry operator. The molecule is almost planar due to having pi conjugated system of chalcones. However, irradiated single crystal compound showed significant changes lattice parameters, crystal volume and density. According to results of gamma-ray spectroscopy, radioactive elements of powder compound which are Sb-123(n,g), Sb-124, Fe-57(g,p), Mn-56, Mn-55(g,n), and Mn-54 were determined using photoactivation analysis. However, the most intensive gamma-ray energy signals are Sb-124.