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A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids

  • In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight into the electronic structure of the system as well as useful structural information. In this work, we apply NEXAFS to two kinds of imidazolium based ionic liquids ([CnC1im]+[NTf2]- and [C4C1im]+[I]-). A combination of measurements and quantum chemical calculations of C K and N K NEXAFS resonances is presented. The simulations, based on the transition potential density functional theory method (TP-DFT), reproduce all characteristic features observed by the experiment. Furthermore, a detailed assignment of resonance features to excitation centers (carbon or nitrogen atoms) leads to a consistent interpretation of the spectra.

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Metadaten
Author:Christopher EhlertORCiDGND, Markus Holzweber, Andreas Lippitz, Wolfgang E. S. Unger, Peter SaalfrankORCiDGND
URN:urn:nbn:de:kobv:517-opus4-394417
Series (Serial Number):Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (315)
Document Type:Postprint
Language:English
Date of first Publication:2016/02/05
Year of Completion:2016
Publishing Institution:Universität Potsdam
Release Date:2017/03/30
Tag:dynamics; fine-structure; graphene; molecules; ray absorption-spectroscopy; salts; simulations; spectra; surface
Pagenumber:8
First Page:8654
Last Page:8661
Source:Phys. Chem. Chem. Phys. (2016) Nr. 18, S. 8654-8661. - DOI: 10.1039/C5CP07434G
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer Review:Referiert
Grantor:RSC
Licence (English):License LogoCreative Commons - Attribution 3.0 unported