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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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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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creator	Tanzi, Luana Benassi, Paola Nardone, Michele Ramondo, Fabio
description	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.
doi_str_mv	10.1021/jp5079949
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source	American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
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
title	Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy
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