Preliminary studies of XANES and DFT calculation of Ru extraction by imino-diacetamide and related compounds.

We connected three research fields on Ru extraction, XANES, and DFT calculation and elucidate the sequence of distribution ratio (D) and their reactions. The magnitude order of the distribution ratio, D(Ru), from acids, HCl > HSO > HNO > HClO, by IDOA indicates to extract readily the stable Ru-Cl ions. The XANES signals, which suggests the electrical charge of Ru(III) extracted into the organic phase, supports the ion-pairing extraction of the anionic Ru-Cl complex with an extractant protonated. Ru(III) in other acids might be extracted by solvation of extractant, thus ion-pair extraction is stronger than solvation in Ru extraction. According to the D(Ru), the same extractant trend, NTAamide > MIDOA > IDOA, as the energy gap of HOMO and LUMO by DFT calculation is found, which suggests that DFT calculation can give the relative magnitude of each D(M) value when extractant and metal in an extraction are determined.