Capillary method and molecular dynamics study of the diffusion and molecular structures of vanadium(IV)-ligand complexes
T Wu and ZL Geng and Q Shen and YH Guo and JH Lan, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 329, 1537-1544 (2021).
To better understand the diffusion behaviors of Tc(IV)-L complexes in the water-rock system, the diffusion coefficients (D-w) of VO2+ as a surrogate to Tc-99(IV) and their complexes with ligands (Oxalate, NTA and EDTA) in water were studied by a capillary method. The density functional theory was employed to investigate the complexation between VO2+ and ligands. The D-w values of VO(Ox)(2)(2-), VO(NTA)(-) and VO(EDTA)(2-) were 18-26% higher than that of VO2+ due to the smaller molecular radii of the complexes.
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