Quantum chemical modeling of hydrogen bonding in ionic liquids
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Published version
Author(s)
Hunt, Patricia A
Type
Journal Article
Abstract
Hydrogen bonding (H-bonding) is an important and very general phenomenon. H-bonding is part of the basis of life in DNA, key in controlling the properties of water and ice, and critical to modern applications such as crystal engineering, catalysis applications, pharmaceutical and agrochemical development. H-bonding also plays a significant role for many ionic liquids (IL), determining the secondary structuring and affecting key physical parameters. ILs exhibit a particularly diverse and wide range of traditional as well as non-standard forms of H-bonding, in particular the doubly ionic H-bond is important. Understanding the fundamental nature of the H-bonds that form within ILs is critical, and one way of accessing this information, that cannot be recovered by any other computational method, is through quantum chemical electronic structure calculations. However, an appropriate method and basis set must be employed, and a robust procedure for determining key structures is essential. Modern generalised solvation models have recently been extended to ILs, bringing both advantages and disadvantages. QC can provide a range of information on geometry, IR and Raman spectra, NMR spectra and at a more fundamental level through analysis of the electronic structure.
Date Issued
2017-06-01
Date Acceptance
2017-04-16
Citation
Topics in Current Chemistry, 2017, 375 (3)
ISSN
0340-1022
Publisher
Springer Verlag
Journal / Book Title
Topics in Current Chemistry
Volume
375
Issue
3
Copyright Statement
© 2017 The Author(s). This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000406069100002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
Hydrogen bonding
Ionic liquids
DFT
DENSITY-FUNCTIONAL THEORY
AB-INITIO
MOLECULAR-DYNAMICS
FREE-ENERGY
ELECTRONIC-STRUCTURE
SOLVATION MODELS
PROTON-TRANSFER
FORCE-FIELDS
VISCOSITY
SOLVENTS
Publication Status
Published
Article Number
59
Date Publish Online
2017-05-18