Computational calculation of absolute aqueous pKa values for phenols
作者： Ian D. Cunningham , Kabir Bhaila , David C. Povey
DOI: 10.1016/J.COMPTC.2013.06.031
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摘要: Abstract A mixed implicit–explicit solvation approach has been used to calculate absolute aqueous p K a values for range of phenols using the economical and ubiquitous B3LYP/6-31+G * model. Judicious positioning two water molecules around phenol OH group phenoxide O − group, along with use simple PCM implicit model gives good agreement between calculated experimental acidity; this is improved if small (−1.40 kcal mol −1 ) correction factor applied. This offers simple, rapid, cost-efficient means estimating phenols.
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