Microhydration and the Enhanced Acidity of Free Radicals
AbstractRecent 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. View Full-Text
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Walton, J.C. Microhydration and the Enhanced Acidity of Free Radicals. Molecules 2018, 23, 423.
Walton JC. Microhydration and the Enhanced Acidity of Free Radicals. Molecules. 2018; 23(2):423.Chicago/Turabian Style
Walton, John C. 2018. "Microhydration and the Enhanced Acidity of Free Radicals." Molecules 23, no. 2: 423.
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