Structural determination of individual chemical species in a mixed system by iterative transformation factor analysis-based X-ray absorption spectroscopy combined with UV-visible absorption and quantum chemical calculation

Analytical Chemistry
Atsushi IkedaGert Bernhard

Abstract

A multitechnique approach using extended X-ray absorption fine structure (EXAFS) spectroscopy based on iterative transformation factor analysis (ITFA), UV-visible absorption spectroscopy, and density functional theory (DFT) calculations has been performed in order to investigate the speciation of uranium(VI) nitrate species in acetonitrile and to identify the complex structure of individual species in the system. UV-visible spectral titration suggests that there are four different species in the system, that is, pure solvated species, mono-, di-, and trinitrate species. The pure EXAFS spectra of these individual species are extracted by ITFA from the measured spectral mixtures on the basis of the speciation distribution profile calculated from the UV-visible data. Data analysis of the extracted EXAFS spectra, with the help of DFT calculations, reveals the most probable complex structures of the individual species. The pure solvated species corresponds to a uranyl hydrate complex with an equatorial coordination number (CNeq) of 5, [UO2(H2O)5]2+. Nitrate ions tend to coordinate to the uranyl(VI) ion in a bidentate fashion rather than a unidentate one in acetonitrile for all the nitrate species. The mononitrate species forms the c...Continue Reading

References

Sep 30, 2005·Journal of the American Chemical Society·Michael BühlGeorges Wipff
Apr 28, 2006·The Journal of Physical Chemistry. B·Maria Elena GallinaRosario Sergio Cataliotti
May 11, 2006·Journal of the American Chemical Society·Michael BühlGeorges Wipff
May 12, 2006·Journal of Synchrotron Radiation·T Ressler
Apr 10, 2007·Inorganic Chemistry·Atsushi IkedaGert Bernhard
Jun 22, 2007·Inorganic Chemistry·Christoph HennigAndreas C Scheinost
Oct 15, 2001·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·L SémonG Wipff

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Citations

Feb 28, 2014·Journal of Molecular Modeling·Nicolás Rodríguez-Jeangros, Jorge M Seminario
Apr 3, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Clotilde GaillardChristoph Hennig
Jul 8, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Dr Clotilde GaillardChristoph Hennig
Apr 3, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jun MaXinggui Long
May 26, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Satoru Tsushima
Aug 14, 2008·Inorganic Chemistry·Atsushi Ikeda-OhnoTsuyoshi Yaita
Jul 4, 2009·Inorganic Chemistry·Atsushi Ikeda-OhnoTsuyoshi Yaita
Apr 9, 2010·The Journal of Physical Chemistry. a·Rajib GhoshDipak K Palit
Sep 15, 2009·Inorganic Chemistry·Koichiro TakaoChristoph Hennig
Nov 5, 2013·ACS Applied Materials & Interfaces·Jessica Veliscek-CarolanTracey L Hanley

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