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http://hdl.handle.net/20.500.12358/26093
TitlePrediction of aqueous solvation free energies from properties of solute molecular surface electrostatic potentials
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Abstract

It is shown that aqueous solvation free energies, ΔGsol, can be expressed quantitatively in terms of properties of the molecular surface electrostatic potentials of the solutes. The latter are obtained computationally by the B3P86/6-31+G** density functional procedure. Regression analyses and an experimental database encompassing 50 solutes of various types are used to obtain an analytical representation of ΔGsol which reproduces the experimental values with a standard deviation of 1.57 kJ/mol and an average absolute deviation of 1.14 kJ/mol.

Authors
Murray, Jane S
Abu-Awwad, Fakhr M.
Politzer, Peter
TypeJournal Article
Date1999
Published inThe Journal of Physical Chemistry A
SeriesVolume: 103, Number: 12
PublisherAmerican Chemical Society
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  • Staff Publications- Faculty of Science [1030]
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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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