A NEW EVALUATION FOR X-RAY ABSORPTION SPECTRA IN THE KANES REGION

Abstract

The electronic states of copper(II) ions containing the square-planar tetraaza and macrocyclic copper(II) complexes were measured in solid state by means of X-ray absorption near edge structure(XANES) The peaks in the measured XANES spectra shifted to lower energy side with increasing electron density of a central copper(II) ion. The molecular orbital calculations for the complexes was carried out by the DV-Xa method, and the theoretical XANES spectra were estimated. The chemical shift using XANES spectra was evaluated by this work.