To 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.     «

To 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 ener...     »

ISI Document Delivery No.: 978IK Times Cited: 1 Cited Reference Count: 64 Kremleva, Alena Zhang, Yun Shor, Aleksey M. Krueger, Sven Joseph, Claudia Raditzky, Bianca Schmeide, Katja Sachs, Susanne Bernhard, Gert Roesch, Notker Kremleva, Alena/K-7309-2012 German Federal Ministry of Economics and Technology [02E10186, 02E10156]; Fonds der Chemischen Industrie (Germany) C. J. would like to thank Gerhard Geipel and Stephan Weiss for technical support and helpful discussions. This work was supported by the German Federal Ministry of Economics and Technology (grant numbers 02E10186, 02E10156). N. R. acknowledges financial support by Fonds der Chemischen Industrie (Germany) as well as generous computing resources at Leibniz Rechenzentrum Munchen. 1 Wiley-v c h verlag gmbh Weinheim     «

ISI Document Delivery No.: 978IK Times Cited: 1 Cited Reference Count: 64 Kremleva, Alena Zhang, Yun Shor, Aleksey M. Krueger, Sven Joseph, Claudia Raditzky, Bianca Schmeide, Katja Sachs, Susanne Bernhard, Gert Roesch, Notker Kremleva, Alena/K-7309-2012 German Federal Ministry of Economics and Technology [02E10186, 02E10156]; Fonds der Chemischen Industrie (Germany) C. J. would like to thank Gerhard Geipel and Stephan Weiss for technical support and helpful discussions. This work was supported...     »