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  Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

Roemelt, M., Beckwith, M. A., Duboc, C., Collomb, M.-N., Neese, F., & DeBeer, S. (2012). Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry, 51(1), 680-687. doi:10.1021/ic202229b.

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Datensatz-Permalink: https://hdl.handle.net/21.11116/0000-0007-E31D-9 Versions-Permalink: https://hdl.handle.net/21.11116/0000-0007-E31E-8
Genre: Zeitschriftenartikel

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 Urheber:
Roemelt, Michael1, Autor           
Beckwith, Martha. A.1, 2, Autor           
Duboc, Carole3, Autor
Collomb, Marie-Noelle3, Autor
Neese, Frank1, Autor           
DeBeer, Serena1, 2, Autor           
Affiliations:
1Research Department Neese, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society, ou_3023879              
2Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States, ou_persistent22              
3Université Joseph Fourier Grenoble 1/CNRS, Département de Chimie Moléculaire, UMR-5250, Laboratoire de Chimie Inorganique Redox, Institut de Chimie Moléculaire de Grenoble FR- CNRS-2607, BP-53, 38041 Grenoble Cedex 9, France, ou_persistent22              

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 Zusammenfassung: A series of manganese coordination compounds has been investigated by X-ray absorption spectroscopy (XAS). The K-pre-edge spectra are interpreted with the aid of time-dependent density functional theory (TD-DFT). This method was calibrated for the prediction of manganese K-pre-edges with different functionals. Moreover the nature of all observed features could be identified and classified according to the corresponding set of acceptor orbitals, either 1s to 3d transitions or metal-to-ligand charge transfer (MLCT) bands. The observable MLCT bands are further divided into features that correspond to transitions into empty π* orbitals of π-donor ligands and those of π-acceptor ligands. The ability to computationally reproduce the observed features at the correct relative transition energy is strongly dependent on the nature of the transition. A detailed analysis of the electronic structure of a series of Mn coordination compounds reveals that the different classes of observable transitions provide added insight into metal–ligand bonding interactions.

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Sprache(n): eng - English
 Datum: 2011-10-142011-12-062012-01-02
 Publikationsstatus: Erschienen
 Seiten: 8
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/ic202229b
 Art des Abschluß: -

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Titel: Inorganic Chemistry
  Kurztitel : Inorg. Chem.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Washington, DC : American Chemical Society
Seiten: - Band / Heft: 51 (1) Artikelnummer: - Start- / Endseite: 680 - 687 Identifikator: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669