title: Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.
abstract: Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.
authors.affiliation: Department of Physical and Chemical Sciences, University of L'Aquila , Via Vetoio I-67100, L'Aquila, Italy.
authors.forename: Luana
authors.initials: L
authors.lastname: Tanzi
authors.forename: Paola
authors.initials: P
authors.lastname: Benassi
authors.forename: Michele
authors.initials: M
authors.lastname: Nardone
authors.forename: Fabio
authors.initials: F
authors.lastname: Ramondo
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry*; D002794:Choline / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013057:Spectrum Analysis; D014732:Vibration
chemical_list: D002264:Carboxylic Acids; D052578:Ionic Liquids; D002794:Choline