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- W2788964804 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." @default.
- W2788964804 created "2018-03-06" @default.
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- W2788964804 date "2018-05-21" @default.
- W2788964804 modified "2023-09-24" @default.
- W2788964804 title "Experimental validation of calculated atomic charges in ionic liquids" @default.
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- W2788964804 cites W1844422860 @default.
- W2788964804 cites W1962267369 @default.
- W2788964804 cites W1965018502 @default.
- W2788964804 cites W1973625346 @default.
- W2788964804 cites W1976161355 @default.
- W2788964804 cites W1978752362 @default.
- W2788964804 cites W1982479518 @default.
- W2788964804 cites W1983865969 @default.
- W2788964804 cites W1984275649 @default.
- W2788964804 cites W1987981639 @default.
- W2788964804 cites W1988861887 @default.
- W2788964804 cites W1990169706 @default.
- W2788964804 cites W1991520960 @default.
- W2788964804 cites W1993383767 @default.
- W2788964804 cites W1998108281 @default.
- W2788964804 cites W2001435566 @default.
- W2788964804 cites W2002296965 @default.
- W2788964804 cites W2005307077 @default.
- W2788964804 cites W2007811530 @default.
- W2788964804 cites W2010070199 @default.
- W2788964804 cites W2011215428 @default.
- W2788964804 cites W2016841413 @default.
- W2788964804 cites W2018745374 @default.
- W2788964804 cites W2023271753 @default.
- W2788964804 cites W2027942953 @default.
- W2788964804 cites W2030048798 @default.
- W2788964804 cites W2034287229 @default.
- W2788964804 cites W2036822427 @default.
- W2788964804 cites W2038767330 @default.
- W2788964804 cites W2040799444 @default.
- W2788964804 cites W2049195743 @default.
- W2788964804 cites W2050533657 @default.
- W2788964804 cites W2051469879 @default.
- W2788964804 cites W2054242917 @default.
- W2788964804 cites W2055334432 @default.
- W2788964804 cites W2060433373 @default.
- W2788964804 cites W2062396111 @default.
- W2788964804 cites W2063432569 @default.
- W2788964804 cites W2064206679 @default.
- W2788964804 cites W2068038587 @default.
- W2788964804 cites W2078877426 @default.
- W2788964804 cites W2079896377 @default.
- W2788964804 cites W2086847065 @default.
- W2788964804 cites W2086957099 @default.
- W2788964804 cites W2089508980 @default.
- W2788964804 cites W2090425766 @default.
- W2788964804 cites W2091093454 @default.
- W2788964804 cites W2092157292 @default.
- W2788964804 cites W2094601551 @default.
- W2788964804 cites W2096747776 @default.
- W2788964804 cites W2101746269 @default.
- W2788964804 cites W2105625146 @default.
- W2788964804 cites W2123644537 @default.
- W2788964804 cites W2132808153 @default.
- W2788964804 cites W2135372633 @default.
- W2788964804 cites W2143981217 @default.
- W2788964804 cites W2147859111 @default.
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- W2788964804 cites W2155139137 @default.
- W2788964804 cites W2168258097 @default.
- W2788964804 cites W2171880254 @default.
- W2788964804 cites W2266528654 @default.
- W2788964804 cites W2280408231 @default.
- W2788964804 cites W2310827173 @default.
- W2788964804 cites W2312594882 @default.
- W2788964804 cites W2320280956 @default.
- W2788964804 cites W2332300480 @default.
- W2788964804 cites W2400816139 @default.
- W2788964804 cites W2462063696 @default.
- W2788964804 cites W2470365329 @default.
- W2788964804 cites W2603324137 @default.
- W2788964804 cites W2624176666 @default.
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- W2788964804 doi "https://doi.org/10.1063/1.5011662" @default.
- W2788964804 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30307226" @default.
- W2788964804 hasPublicationYear "2018" @default.
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