Ehlert Christopher, Holzweber Markus, Lippitz Andreas, Unger Wolfgang E S, Saalfrank Peter
BAM Bundesanstalt für Materialforschung und -prüfung, D-12203 Berlin, Germany and Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Str. 24-25, 14476 Potsdam-Golm, Germany.
BAM Bundesanstalt für Materialforschung und -prüfung, D-12203 Berlin, Germany.
Phys Chem Chem Phys. 2016 Mar 28;18(12):8654-61. doi: 10.1039/c5cp07434g.
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)C1imNTf2 and C4C1imI). 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.
