6533b7d0fe1ef96bd125a17d

RESEARCH PRODUCT

Cu Polyimidazole Thioether Complexes : Comparison of RDF's Reconstructed from XAFS and XRD Data

subject

description

Radial distribution functions (RDF) reconstructed from XAFS data (Cu K-edge at low and room temperatures) are compared with RDF's constructed from XRD crystallographic data of Cu polyimidazole thioether complexes. New EDA software package possibilities are used to reconstruct RDFs: (i) model independent RDF reconstruction, and (ii) multi shell - cumulant fitting. RDF's obtained from XRD data are broadened with Debye Waller factors calculated from XAFS. This way the structural disorder (set of distances) and thermal (vibrational) disorder are quantitatively taken into account in each RDF reconstruction approach. Within experimental error the three sets of RDF'S agree well with each other for the Cu-N bonds (N = imidazole) and the Cu-S bonds (S = thioether), which are in the range of 1.8 - 2.3 A. However, they differ significantly for weakly bound ligands whose bond lengths are in the range 2.3-2.7 A.