Spectroscopic and Computational Insight into the Intermolecular Interactions between Zwitter-Type Ionic Liquids and Water Molecules

Title
Spectroscopic and Computational Insight into the Intermolecular Interactions between Zwitter-Type Ionic Liquids and Water Molecules
Authors
박호석정영미양성호신원호강정구김훈식이현주홍원희
Keywords
IR spectroscopy; density functional calculations; hydrogen bonds; ionic liquids; proton transport
Issue Date
2010-06
Publisher
Chemphyschem
Citation
VOL 11, NO 8, 1711-1717
Abstract
Geometric and conformational changes of zwitter-type ionic liquids (ZILs) due to hydrogen-bonding interactions with water molecules are investigated by density functional theory (DFT), two-dimensional IR correlation spectroscopy (2D IR COS), and pulsed-gradient spin-echo NMR (PGSE NMR). Simulation results indicate that molecular structures in the optimized states are strongly influenced by hydrogen bonding of water molecules with the sulfonate group or imidazolium and pyrrolidinium rings of 3-(1-methyl-3-imidazolio)propanesulfonate (1) and 3-(1-methyl-1-pyrrolidinio)propanesulfonate (2), respectively. Concentration-dependent 2D IR COS reveals kinetic conformational changes of the two ZIL–H2O systems attributable to intermolecular interactions, as well as the interactions of sulfonate groups and imidazolium or pyrrolidinium rings with water molecules. The dramatic changes in the 1H self-diffusion coefficients elucidate the formation of proton-conduction pathways consisting of ZIL networks. In ZIL domains, protons are transferred by a Grotthuss-type mechanism through formation, breaking, and restructuring of bonds between ZILs and H2O, leading to an energetically favorable state. The simulation and experimental investigations delineated herein provide a perspective to understanding the interactions with water from an academic point of view as well as to designing ILs with desired properties from the viewpoint of applications.
URI
http://pubs.kist.re.kr/handle/201004/38089
ISSN
1439-4235
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE