Fogarty, RM, Matthews, RP, Ashworth, CR et al. (6 more authors) (2018) Experimental Validation of Calculated Atomic Charges in Ionic Liquids. The Journal of Chemical Physics, 148 (19). 193817. ISSN 0021-9606
Abstract
A combination of X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy has been used to provide an experimental measure of nitrogen atomic charges in nine ionic liquids (ILs). These experimental results are used to validate charges calculated with three computational methods: charges from electrostatic potentials using a grid-based method (ChelpG), natural bond orbital population analysis, and the atoms in molecules approach. By combining these results with those from a previous study on sulfur, we find that ChelpG charges provide the best description of the charge distribution in ILs. However, we find that ChelpG charges can lead to significant conformational dependence and therefore advise that small differences in ChelpG charges (<0.3 e) should be interpreted with care. We use these validated charges to provide physical insight into nitrogen atomic charges for the ILs probed.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | The following article appeared in The Journal of Chemical Physics 148, 193817 (2018) and may be found at https://doi.org/10.1063/1.5011662. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. |
Keywords: | Ionic liquids; X-ray absorption near edge structure; Electrostatics; Computational methods; Electronic structure |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 08 Jan 2018 12:20 |
Last Modified: | 09 Feb 2018 04:44 |
Status: | Published |
Publisher: | AIP Publishing |
Identification Number: | 10.1063/1.5011662 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:125903 |