Imperial College London
Dr Richard Matthews

DrRichardMatthews

Faculty of Engineering, Department of Chemical Engineering

Academic Visitor
 
 
 
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Contact

 

richard.matthews

 
 
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Location

 

B323Bone BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Fogarty:2018:10.1063/1.5011662,
author = {Fogarty, RM and Matthews, RP and Ashworth, CR and Brandt-Talbot, A and Palgrave, RG and Bourne, RA and Hoogerstraete, TV and Hunt, PA and Lovelock, KRJ},
doi = {10.1063/1.5011662},
journal = {Journal of Chemical Physics},
title = {Experimental validation of calculated atomic charges in ionic liquids},
url = {http://dx.doi.org/10.1063/1.5011662},
volume = {148},
year = {2018}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Fogarty,RM
AU  - Matthews,RP
AU  - Ashworth,CR
AU  - Brandt-Talbot,A
AU  - Palgrave,RG
AU  - Bourne,RA
AU  - Hoogerstraete,TV
AU  - Hunt,PA
AU  - Lovelock,KRJ
DO  - 10.1063/1.5011662
PY  - 2018///
SN  - 0021-9606
TI  - Experimental validation of calculated atomic charges in ionic liquids
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.5011662
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000432853800021&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - http://hdl.handle.net/10044/1/65385
VL  - 148
ER  -
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