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

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

doi:10.1063/1.1792231

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 journal › Article › peer-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 language	English
Pages (from-to)	7795-7802
Number of pages	7
Journal	Journal of Chemical Physics
Volume	121
Issue number	16
DOIs	https://doi.org/10.1063/1.1792231
Publication status	Published - 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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title = "The acidity of ferf-butyl alcohol in near- And supercritical water: A polarizable continuum approach",

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.",

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)",

author = "Jitariu, \{Luminita C.\} and Masters, \{Andrew J.\} and Hillier, \{Ian H.\}",

year = "2004",

month = oct,

day = "22",

doi = "10.1063/1.1792231",

language = "English",

volume = "121",

pages = "7795--7802",

journal = "Journal of Chemical Physics",

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T1 - The acidity of ferf-butyl alcohol in near- And supercritical water: A polarizable continuum approach

AU - Jitariu, Luminita C.

AU - Masters, Andrew J.

AU - Hillier, Ian H.

PY - 2004/10/22

Y1 - 2004/10/22

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AB - 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.

KW - 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 func

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SP - 7795

EP - 7802

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

ER -

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

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