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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.
Author details: | Christopher EhlertORCiDGND, Markus Holzweber, Andreas Lippitz, Wolfgang E. S. UngerORCiD, Peter SaalfrankORCiDGND |
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URN: | urn:nbn:de:kobv:517-opus4-394417 |
Publication series (Volume number): | Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (315) |
Publication type: | Postprint |
Language: | English |
Date of first publication: | 2016/02/05 |
Publication year: | 2016 |
Publishing institution: | Universität Potsdam |
Release date: | 2017/03/30 |
Tag: | dynamics; fine-structure; graphene; molecules; ray absorption-spectroscopy; salts; simulations; spectra; surface |
Number of pages: | 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 |
DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Peer review: | Referiert |
Grantor: | RSC |
License (English): | Creative Commons - Namensnennung 3.0 Unported |