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- W2034607437 abstract "Change of the tautomeric preference was observed at the DFT(B3LYP)/6-311+G(d,p) level when proceeding from neutral to reduced phenol. One-electron reduction (PhOH + e → [PhOH]−) favors the keto tautomer (2,4-cyclohexadienone). On the other hand, one electron oxidation (PhOH − e → [PhOH]+) has no important effect on the tautomeric preference. The enol tautomer is preferred for oxidized phenol, similarly as for the neutral molecule. Independently on the state of oxidation, π-electrons are more delocalized for the enol tautomer than for the keto ones. Aromaticity dictates the tautomeric preference solely for the neutral and oxidized forms." @default.
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- W2034607437 date "2011-01-01" @default.
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- W2034607437 title "Tautomeric preferences and π-electron delocalization for redox forms of phenol" @default.
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- W2034607437 doi "https://doi.org/10.1016/j.comptc.2010.10.022" @default.
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