TY  - JOUR
A1  - Müller, Katharina
A1  - Foerstendorf, Harald
A1  - Steudtner, Robin
A1  - Tsushima, Satoru
A1  - Kumke, Michael Uwe
A1  - Lefèvre, Grégory
A1  - Rothe, Jörg
A1  - Mason, Harris
A1  - Szabó, Zoltán
A1  - Yang, Ping
A1  - Adam, Christian K. R.
A1  - André, Rémi
A1  - Brennenstuhl, Katlen
A1  - Chiorescu, Ion
A1  - Cho, Herman M.
A1  - Creff, Gaëlle
A1  - Coppin, Frédéric
A1  - Dardenne, Kathy
A1  - Den Auwer, Christophe
A1  - Drobot, Björn
A1  - Eidner, Sascha
A1  - Hess, Nancy J.
A1  - Kaden, Peter
A1  - Kremleva, Alena
A1  - Kretzschmar, Jerome
A1  - Krüger, Sven
A1  - Platts, James A.
A1  - Panak, Petra
A1  - Polly, Robert
A1  - Powell, Brian A.
A1  - Rabung, Thomas
A1  - Redon, Roland
A1  - Reiller, Pascal E.
A1  - Rösch, Notker
A1  - Rossberg, André
A1  - Scheinost, Andreas C.
A1  - Schimmelpfennig, Bernd
A1  - Schreckenbach, Georg
A1  - Skerencak-Frech, Andrej
A1  - Sladkov, Vladimir
A1  - Solari, Pier Lorenzo
A1  - Wang, Zheming
A1  - Washton, Nancy M.
A1  - Zhang, Xiaobin
T1  - Interdisciplinary Round-Robin Test on molecular spectroscopy of the U(VI) Acetate System
JF  - ACS omega / American Chemical Society
N2  - 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, 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.
Y1  - 2019
U6  - https://doi.org/10.1021/acsomega.9b00164
SN  - 2470-1343
VL  - 4
IS  - 5
SP  - 8167
EP  - 8177
PB  - American Chemical Society
CY  - Washington
ER  - 
TY  - JOUR
A1  - Alrefai, Anas
A1  - Mondal, Suvendu Sekhar
A1  - Wruck, Alexander
A1  - Kelling, Alexandra
A1  - Schilde, Uwe
A1  - Brandt, Philipp
A1  - Janiak, Christoph
A1  - Schoenfeld, Sophie
A1  - Weber, Birgit
A1  - Rybakowski, Lawrence
A1  - Herrman, Carmen
A1  - Brennenstuhl, Katlen
A1  - Eidner, Sascha
A1  - Kumke, Michael Uwe
A1  - Behrens, Karsten
A1  - Günter, Christina
A1  - Müller, Holger
A1  - Holdt, Hans-Jürgen
T1  - Hydrogen-bonded supramolecular metal-imidazolate frameworks: gas sorption, magnetic and UV/Vis spectroscopic properties
JF  - Journal of Inclusion Phenomena and Macrocyclic Chemistry
N2  - By varying reaction parameters for the syntheses of the hydrogen-bonded metal-imidazolate frameworks (HIF) HIF-1 and HIF-2 (featuring 14 Zn and 14 Co atoms, respectively) to increase their yields and crystallinity, we found that HIF-1 is generated in two different frameworks, named as HIF-1a and HIF-1b. HIF-1b is isostructural to HIF-2. We determined the gas sorption and magnetic properties of HIF-2. In comparison to HIF-1a (Brunauer-Emmett-Teller (BET) surface area of 471m(2) g(-1)), HIF-2 possesses overall very low gas sorption uptake capacities [BET(CO2) surface area=85m(2) g(-1)]. Variable temperature magnetic susceptibility measurement of HIF-2 showed antiferromagnetic exchange interactions between the cobalt(II) high-spin centres at lower temperature. Theoretical analysis by density functional theory confirmed this finding. The UV/Vis-reflection spectra of HIF-1 (mixture of HIF-1a and b), HIF-2 and HIF-3 (with 14 Cd atoms) were measured and showed a characteristic absorption band centered at 340nm, which was indicative for differences in the imidazolate framework.
KW  - Gas-sorption
KW  - Ligand design
KW  - Magnetic properties
KW  - Supramolecular chemistry
KW  - Solvothermal synthesis
Y1  - 2019
U6  - https://doi.org/10.1007/s10847-019-00926-6
SN  - 1388-3127
SN  - 1573-1111
VL  - 94
IS  - 3-4
SP  - 155
EP  - 165
PB  - Springer
CY  - Dordrecht
ER  -