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. Further, a detailed assignment of resonance features to excitation centers leads to a consistent interpretation of the spectra.
Autor*innen: | Christopher Ehlert |
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Koautor*innen: | Markus Holzwebe, Andreas Lippitz, Wolfgang UngerORCiD, P. Saalfrank |
Dokumenttyp: | Posterpräsentation |
Veröffentlichungsform: | Präsentation |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2016 |
DDC-Klassifikation: | Naturwissenschaften und Mathematik / Chemie / Analytische Chemie |
Freie Schlagwörter: | Ionic liquid; NEXAFS; Simulation |
Veranstaltung: | 52nd Symposium on Theoretical Chemistry (STC2016) |
Veranstaltungsort: | Ruhr Universität Bochum, Germany |
Beginndatum der Veranstaltung: | 26.9.2016 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 16.11.2016 |
Referierte Publikation: | Nein |