TY  - GEN
A1  - Ehlert, Christopher
A1  - Holzweber, Markus
A1  - Lippitz, Andreas
A1  - Unger, Wolfgang E. S.
A1  - Saalfrank, Peter
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. Furthermore, a detailed assignment of resonance features to excitation centers (carbon or nitrogen atoms) leads to a consistent interpretation of the spectra.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 315 
KW  - ray absorption-spectroscopy
KW  - fine-structure
KW  - spectra
KW  - simulations
KW  - molecules
KW  - dynamics
KW  - graphene
KW  - surface
KW  - salts
Y1  - 2016
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-394417
SP  - 8654
EP  - 8661
ER  -