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Microhydration and the enhanced acidity of free radicals
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dc.contributor.author | Walton, John Christopher | |
dc.date.accessioned | 2018-02-26T15:30:08Z | |
dc.date.available | 2018-02-26T15:30:08Z | |
dc.date.issued | 2018-02-14 | |
dc.identifier.citation | Walton , J C 2018 , ' Microhydration and the enhanced acidity of free radicals ' , Molecules , vol. 23 , no. 2 , 423 . https://doi.org/10.3390/molecules23020423 | en |
dc.identifier.issn | 1420-3049 | |
dc.identifier.other | PURE: 252297126 | |
dc.identifier.other | PURE UUID: bf36221d-9c69-4668-be6f-4b8f439a161a | |
dc.identifier.other | Scopus: 85042208473 | |
dc.identifier.other | ORCID: /0000-0003-2746-6276/work/56638779 | |
dc.identifier.other | WOS: 000426436300203 | |
dc.identifier.uri | https://hdl.handle.net/10023/12786 | |
dc.description | The author thanks EaStCHEM for financial support. | en |
dc.description.abstract | Recent theoretical research employing a continuum solvent model predicted that radical centers would enhance the acidity (RED-shift) of certain proton-donor molecules. Microhydration studies employing a DFT method are reported here with the aim of establishing the effect of the solvent micro-structure on the acidity of radicals with and without RED-shifts. Microhydration cluster structures were obtained for carboxyl, carboxy-ethynyl, carboxy-methyl, and hydroperoxyl radicals. The numbers of water molecules needed to induce spontaneous ionization were determined. The hydration clusters formed primarily round the CO2 units of the carboxylate-containing radicals. Only 4 or 5 water molecules were needed to induce ionization of carboxyl and carboxy-ethynyl radicals, thus corroborating their large RED-shifts. | |
dc.language.iso | eng | |
dc.relation.ispartof | Molecules | en |
dc.rights | Copyright 2018 the author. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0). | en |
dc.subject | Free radicals | en |
dc.subject | Acidity | en |
dc.subject | DFT computations | en |
dc.subject | Hydration | en |
dc.subject | QD Chemistry | en |
dc.subject | NDAS | en |
dc.subject.lcc | QD | en |
dc.title | Microhydration and the enhanced acidity of free radicals | en |
dc.type | Journal article | en |
dc.description.version | Publisher PDF | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.3390/molecules23020423 | |
dc.description.status | Peer reviewed | en |
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