title: Explicit Solvent Modeling of IR and UV-Vis Spectra of 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid.
abstract: Explicit solvent modeling of absorption spectra of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide has been performed. Fourier transform of the autocorrelation function of the dipole moment calculated from ab initio molecular dynamics (AIMD) simulations has been used to obtain the IR spectrum of the bulk liquid. A sequential molecular dynamics (MD)/time-dependent density functional theory procedure has been applied to calculate the UV-vis spectrum. Description of both spectra is improved by an explicit solvent model with respect to gas-phase calculations or an implicit solvent model, with good agreement between computed spectra and experimental data. The major factor contributing to the improvement has been found to be the better description of structures of cation-anion pairs sampled from MD simulations. AIMD with Fourier transform has been demonstrated to be a powerful methodology for calculating bulk IR spectra of ionic liquids.
authors.affiliation: Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.
authors.forename: Andrzej
authors.initials: A
authors.lastname: Eilmes
authors.affiliation: Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Kubisiak
authors.affiliation: Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.
authors.forename: Mateusz
authors.initials: M
authors.lastname: Brela