The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

Autor: David K. Shuh, Clara Fillaux, Andreas C. Scheinost, Dominique Guillaumont, Thomas Dumas, Christophe Den Auwer, Philippe Moisy, Tolek Tyliszczak, Sébastien Petit

Publikováno v: Dumas, T; Guillaumont, D; Fillaux, C; Scheinost, A; Moisy, P; Petit, S; et al.(2016). The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory. Physical Chemistry Chemical Physics, 18(4), 2887-2895. doi: 10.1039/c5cp05820a. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/8vm0p7j9
Physical Chemistry Chemical Physics 18(2016), 2887-2895

© the Owner Societies 2016. The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::61eb08c13654d7b5b5d01a7950f5b4b5
http://www.escholarship.org/uc/item/8vm0p7j9

Investigation of actinide compounds by coupling X-ray absorption spectroscopy and quantum chemistry

Autor: David K. Shuh, Tolek Tyliszczak, Christophe Den Auwer, Dominique Guillaumont, Clara Fillaux

Publikováno v: Journal of Alloys and Compounds. :443-446

X-ray absorption near edge structure (XANES) is a sensitive probe of the electronic structure, and can provide information about the valency, the unoccupied electronic states and the effective charge of the absorbing atom. In this work, XANES spectra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b5bbe6051df0b216d8d38641993a6314
https://doi.org/10.1016/j.jallcom.2007.04.021

Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry

Autor: Jean-Claude Berthet, Roy Copping, Christophe Den Auwer, David K. Shuh, Clara Fillaux, Dominique Guillaumont, Tolek Tyliszczak

Publikováno v: Physical chemistry chemical physics : PCCP. 12(42)

The nature of the reactivity of the "yl" oxygens has been a subject of constant interest for a long time in uranyl chemistry. Thus, the electron-donor ability of the equatorial ligands plays an important role in the nature of the uranyl U=O bond. In

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44cc0d6fd15c37a81b4c8b2cbb1b72e6
https://pubmed.ncbi.nlm.nih.gov/20886130

Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions

Autor: Eric Simoni, Steven D. Conradson, D. Webster Keogh, Christophe Den Auwer, Clara Fillaux, David Clark, Jose Mustre de Leon, Phillip D. Palmer, Dominique Guilaumont, Janeth M. Lozano

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11, pp.10396-10402. ⟨10.1039/b911731h⟩

Experimental L(III) X-ray absorption near edge structure (XANES) spectra of the distorted octahedral neptunium oxo ions NpO(2)(OH)(4)(2-), NpO(4)(OH)(2)(3-), and NpO(6)(6-) are interpreted using relativistic full multiple scattering calculations of t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::728a76b9127a67ca2543539377fb7f1a
http://hal.in2p3.fr/in2p3-00432336

First Structural Characterization of a Protactinium(V) Single Oxo Bond in Aqueous Media

Autor: Claire Le Naour, Maria V. Di Giandomenico, D. Trubert, Christoph Hennig, Christophe Den Auwer, Clara Fillaux, Philippe Moisy

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2005, 44, pp.9542-9546. ⟨10.1021/ic0512330⟩
Inorganic Chemistry 44(2005), 9542-9546

RADIOCH; The present work describes the first structural studies of protactinium(V) in sulfuric and hydrofluoric acid media using X-ray absorption spectroscopy. The results show unambiguously the absence of the trans-dioxo bond that characterizes the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::068b296832452da0984f1c93bff7fbfb
http://hal.in2p3.fr/in2p3-00025340