Correlation between X-ray chemical shift and partial charge in Tc(IV) complexes: Determination of Tc partial charge in TcnOy(4n-2y)+

Abstract

The chemical shift of the X-ray absorptionK-edge of Tc(IV) complexes determined by X-ray Absorption Spectroscopy (XAS) measurement was studied. A correlation between edge position (ΔE) and partial charge on Tc atoms (δTc) was determined. This correlation was used to determinate δTcin TcnOy(4n-2y)+. Furthermore, a theoretical relation between δTcand the charge of TcnOy(4n-2y)+, was also established and the overall charge of this complex was estimated.