Interdisciplinary Round-Robin Test on molecular spectroscopy of the U(VI) Acetate System

  • A comprehensive molecular analysis of a simple aqueous complexing system. U(VI) acetate. selected to be independently investigated by various spectroscopic (vibrational, luminescence, X-ray absorption, and nuclear magnetic resonance spectroscopy) and quantum chemical methods was achieved by an international round-robin test (RRT). Twenty laboratories from six different countries with a focus on actinide or geochemical research participated and contributed to this scientific endeavor. The outcomes of this RRT were considered on two levels of complexity: first, within each technical discipline, conformities as well as discrepancies of the results and their sources were evaluated. The raw data from the different experimental approaches were found to be generally consistent. In particular, for complex setups such as accelerator-based X-ray absorption spectroscopy, the agreement between the raw data was high. By contrast, luminescence spectroscopic data turned out to be strongly related to the chosen acquisition parameters. Second, theA comprehensive molecular analysis of a simple aqueous complexing system. U(VI) acetate. selected to be independently investigated by various spectroscopic (vibrational, luminescence, X-ray absorption, and nuclear magnetic resonance spectroscopy) and quantum chemical methods was achieved by an international round-robin test (RRT). Twenty laboratories from six different countries with a focus on actinide or geochemical research participated and contributed to this scientific endeavor. The outcomes of this RRT were considered on two levels of complexity: first, within each technical discipline, conformities as well as discrepancies of the results and their sources were evaluated. The raw data from the different experimental approaches were found to be generally consistent. In particular, for complex setups such as accelerator-based X-ray absorption spectroscopy, the agreement between the raw data was high. By contrast, luminescence spectroscopic data turned out to be strongly related to the chosen acquisition parameters. Second, the potentials and limitations of coupling various spectroscopic and theoretical approaches for the comprehensive study of actinide molecular complexes were assessed. Previous spectroscopic data from the literature were revised and the benchmark data on the U(VI) acetate system provided an unambiguous molecular interpretation based on the correlation of spectroscopic and theoretical results. The multimethodologic approach and the conclusions drawn address not only important aspects of actinide spectroscopy but particularly general aspects of modern molecular analytical chemistry.show moreshow less

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Author details:Katharina MüllerORCiD, Harald FoerstendorfORCiDGND, Robin Steudtner, Satoru TsushimaORCiD, Michael Uwe KumkeORCiDGND, Grégory LefèvreORCiD, Jörg Rothe, Harris MasonORCiD, Zoltán Szabó, Ping YangORCiD, Christian K. R. AdamORCiD, Rémi AndréORCiD, Katlen Brennenstuhl, Ion Chiorescu, Herman M. ChoORCiD, Gaëlle CreffORCiD, Frédéric CoppinORCiD, Kathy DardenneORCiD, Christophe Den AuwerORCiD, Björn DrobotORCiD, Sascha Eidner, Nancy J. HessORCiD, Peter KadenORCiD, Alena KremlevaORCiDGND, Jerome KretzschmarORCiD, Sven Krüger, James A. PlattsORCiD, Petra PanakGND, Robert PollyORCiD, Brian A. PowellORCiD, Thomas Rabung, Roland Redon, Pascal E. ReillerORCiD, Notker RöschORCiD, André Rossberg, Andreas C. ScheinostORCiD, Bernd Schimmelpfennig, Georg SchreckenbachORCiD, Andrej Skerencak-FrechORCiDGND, Vladimir SladkovORCiD, Pier Lorenzo Solari, Zheming Wang, Nancy M. WashtonORCiD, Xiaobin Zhang
DOI:https://doi.org/10.1021/acsomega.9b00164
ISSN:2470-1343
Pubmed ID:http://www.ncbi.nlm.nih.gov/pubmed?term=31459906
Parent title (English):ACS omega / American Chemical Society
Publisher:American Chemical Society
Place of publishing:Washington
Publication type:Article
Language:English
Date of first publication:2019/05/03
Year of completion:2019
Release date:2021/02/23
Volume:4
Issue:5
Page number:11
First page:8167
Last Page:8177
Funding institution:German Federal Ministry of Economic Affairs and Energy (BMWi) [02E11001, 02E11415E, 02E11415G, 02E11011]; Heavy Element Chemistry program at LANL - United States Department of Energy Office of Basic Energy Sciences; National Nuclear Security Administration of the United States Department of EnergyNational Nuclear Security Administration [DE-AC52-06NA25396]; Natural Sciences and Engineering Council of Canada (NSERC)Natural Sciences and Engineering Research Council of Canada; U.S. Department of Energy, Office of Science, Office of Basic Energy SciencesUnited States Department of Energy (DOE) [DE-SC0010355]; Subsurface Biogeochemical and Environmental ResearchUnited States Department of Energy (DOE); LLNL [DE-AC52-07NA27344]; U.S. Department of Energy Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Office of Biological and Environmental ResearchUnited States Department of Energy (DOE)
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
DDC classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer review:Referiert
Publishing method:Open Access / Gold Open-Access
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