X-ray absorption spectroscopic and magneto-chemical analysis of the atomic structure of copper(II) complexes with diacetyl monoxime 1′-phthalazinyl hydrazone
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- Bryleva, M.A., Kravtsova, A.N., Shcherbakov, I.N. et al. J Struct Chem (2012) 53: 295. doi:10.1134/S0022476612020138
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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 CuK-edge are measured in C24H24N10Cu2O2 and C24H24N10Cu2O2 complexes. The calculations of the CuK-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 C24H24N10Cu2O2 and C24H24N10Cu2O2 complexes are found.