Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy

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 i...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (51), p.12229-12240
Main Authors: Tanzi, Luana, Benassi, Paola, Nardone, Michele, Ramondo, Fabio
Format: Article
Language:English
Subjects:
Anions
Carboxylates
Carboxylic Acids - chemistry
Cations
Choline - chemistry
Ion pairs
Ionic Liquids - chemistry
Liquids
Molecular Conformation
Molecular dynamics
Molecular Dynamics Simulation
Quantum Theory
Spectroscopy
Spectrum Analysis
Vibration
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp5079949