Abstract
AbstractTo study the role of sulfonate functional groups of humic substances in uranyl(VI) complexation, all‐electron density functional calculations and time‐resolved laser‐induced fluorescence spectroscopy (TRLFS) were applied using small sulfonate ligands as models. A thiolate ligand was explored for comparison. As in an earlier experiment, 4‐hydroxybenzenesulfonic acid (HBSA) and benzenesulfonic acid (BSA) were examined and compared to methylsulfonic acid (MSA). Structural parameters as well as energetic aspects of uranyl complexes by BSA and HBSA ligands were determined to be rather similar, in contrast to earlier experimental findings. The present TRLFS measurements show complexation of uranyl by both ligands, which is in agreement with the computational results. Overall, the combined computational and experimental results also indicate that sulfonate groups play only a minor role in uranyl complexation of humic substances because of the rather low stability constants.
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