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 ([C(n)C(1)im](+)[NTf2](-) and [C(4)C(1)im](+)[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 |
|---|---|
| DOI: | https://doi.org/10.1039/c5cp07434g |
| ISSN: | 1463-9076 |
| ISSN: | 1463-9084 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/26948544 |
| Title of parent work (English): | Physical chemistry, chemical physics : a journal of European Chemical Societies |
| Publisher: | Royal Society of Chemistry |
| Place of publishing: | Cambridge |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2016 |
| Publication year: | 2016 |
| Release date: | 2020/03/22 |
| Volume: | 18 |
| Number of pages: | 8 |
| First page: | 8654 |
| Last Page: | 8661 |
| Funding institution: | BAM as part of the BAM MIS Program [Ideen_2012_59]; Austrian Science Found (FWF) through the Erwin-Schrodinger fellowship program [J 3471-N28] |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
