Abstract:In this paper, the systematic theoretical study of phenol and 36 compounds representing various ortho, meta and para‐substituted (R‐PhOH) phenols is presented. The hydroxyl group acidity is a characteristic feature of phenol which can be modified using substitution of phenyl ring. The proton‐coupled electron transfer was investigated for parent neutral phenols, R‐PhOH, their cation radicals, R‐PhOH+•, and oxonium cations, R‐PhOH2+. Density functional theory calculations were combined with solvent continuum mod… Show more
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