TY - CONF A1 - Ehlert, Christopher A1 - Holzwebe, Markus A1 - Lippitz, Andreas A1 - Unger, Wolfgang A1 - Saalfrank, P. T1 - A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids N2 - 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. T2 - 52nd Symposium on Theoretical Chemistry (STC2016) CY - Ruhr Universität Bochum, Germany DA - 26.9.2016 KW - NEXAFS KW - Simulation KW - Ionic liquid PY - 2016 AN - OPUS4-38276 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ehlert, Christopher T1 - A Detailed Assignment of NEXAFS Resonances of Imidazolium Based Ionic Liquids T2 - Bessy User Meeting T2 - Bessy User Meeting CY - Berlin, Germany DA - 2015-12-10 PY - 2015 AN - OPUS4-35212 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ehlert, Christopher T1 - Investigation of NEXAFS Resonances of Self-Assembled Monolayers by Transition Potential Density Functional Theory T2 - Bessy User Meeting T2 - Bessy User Meeting CY - Berlin, Germany DA - 2015-12-10 PY - 2015 AN - OPUS4-35213 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Ehlert, Christopher A1 - Unger, Wolfgang A1 - Saalfrank, P. T1 - Theoretical NEXAFS investigation of structural defects in graphene: A density functional theory study T2 - 2013 Nutzertreffen am Helmholtz-Zentrum Berlin (HZB) T2 - 2013 Nutzertreffen am Helmholtz-Zentrum Berlin (HZB) CY - Berlin, Germany DA - 2013-12-05 PY - 2013 AN - OPUS4-29863 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -