Atomic structure of the copper bromide complex based on benzoin 1′-phthalazinylhydrazone: DFT and X-ray absorption spectroscopy analysis.

copper bromide complex based on benzoin 1′-phthalazinylhydrazone is synthesized. Within density functional theory (OPBE/TZP) the optimal structural parameters of the complex are determined. X-ray Absorption Near-Edge Structure (XANES) spectra above the K absorption edge of copper are measured in the copper bromide complex. Theoretical XANES spectra of the K absorption edge of copper are calculated based on the full multiple scattering method and in the full potential of the finite difference method. Good agreement between the theoretical XANES spectrum and the experimental data is obtained. [ABSTRACT FROM AUTHOR]