The acidity of ferf-butyl alcohol in near- And supercritical water: A polarizable continuum approach

Luminita C. Jitariu, Andrew J. Masters, Ian H. Hillier

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The acidity of tert-butyl alcohol in water was studied using a polarizable continuum method to estimate the excess Gibbs energies of solvation. The gas phase calculations on tert-butanol, H2O, tertbutoxy anion and H 3O+ were also performed using the GUASSIAN 98 package. The gas-phase Gibbs energy of reaction was obtained from the compound method G2(MP2). It was found that water-water and water-ion interactions were treated quantum mechanically within the cluster and for neutral species, hydration effects were estimated at a much lower theoretical level.
    Original languageEnglish
    Pages (from-to)7795-7802
    Number of pages7
    JournalJournal of Chemical Physics
    Volume121
    Issue number16
    DOIs
    Publication statusPublished - 22 Oct 2004

    Keywords

    • Acidity; Clusters; Density; Free energy; Hydration; Hydration number; Supercritical fluids; Thermodynamic cycle; Thermodynamic simulation (polarizable continuum approach to acidity of tert-butanol in ambient, near- and supercrit. water); Distribution function (site-site; polarizable continuum approach to acidity of tert-butanol in ambient, near- and supercrit. water)

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