X-ray absorption spectroscopic and magneto-chemical analysis of the atomic structure of copper(II) complexes with diacetyl monoxime 1′-phthalazinyl hydrazone.

The atomic structure of copper(II) complexes based on diacetyl monoxime 1′-phthalazinyl hydrazone is studied by XANES spectral analysis and magnetochemistry. The XANES spectra at the Cu K-edge are measured in CHNCuO and CHNCuO complexes. The calculations of the Cu K-XANES spectra of the complexes in question are performed for a few structural models based on the full-potential finite difference method. By low-temperature magnetochemistry magnetic exchange parameters are determined, and a quantum chemical simulation of the exchange interaction is carried out within the broken symmetry approximation. Based on a combined analysis of the XANES spectra and magnetic exchange parameters, the most probable structural models of CHNCuO and CHNCuO complexes are found. [ABSTRACT FROM AUTHOR]