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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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 Creators:
Roemelt, Michael1, Author              
Beckwith, Martha. A.1, 2, Author              
Duboc, Carole3, Author
Collomb, Marie-Noelle3, Author
Neese, Frank1, Author              
DeBeer, Serena1, 2, Author              
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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 Abstract: 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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Language(s): eng - English
 Dates: 2011-10-142011-12-062012-01-02
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ic202229b
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 51 (1) Sequence Number: - Start / End Page: 680 - 687 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669