Cavitation contribution to the free energy of solvation.: Comparison of different formalisms in the context of MST calculations

Carles Colominas; F. Javier Luque; Jordi Teixidó; Modesto Orozco

doi:10.1016/S0301-0104(98)00333-4

Cavitation contribution to the free energy of solvation. Comparison of different formalisms in the context of MST calculations

Carles Colominas, F. Javier Luque, Jordi Teixidó, Modesto Orozco^*

^*Corresponding author for this work

Research output: Indexed journal article › Article › peer-review

45 Citations (Scopus)

Abstract

We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Different approaches to the calculation of the cavitation term in MST-SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride.

Original language	English
Pages (from-to)	253-264
Number of pages	12
Journal	Chemical Physics
Volume	240
Issue number	1-2
DOIs	https://doi.org/10.1016/S0301-0104(98)00333-4
Publication status	Published - 1 Jan 1999

Keywords

Electrostatic free-energy
Scaled particle theory
Aqueous solvation
Cavity formation
Continuum model
Molecular liquids
Ab-initio
Solvent
Water
Parametrization

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10.1016/S0301-0104(98)00333-4

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abstract = "We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Different approaches to the calculation of the cavitation term in MST-SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride.",

keywords = "Electrostatic free-energy, Scaled particle theory, Aqueous solvation, Cavity formation, Continuum model, Molecular liquids, Ab-initio, Solvent, Water, Parametrization",

author = "Carles Colominas and Luque, {F. Javier} and Jordi Teixid{\'o} and Modesto Orozco",

note = "Funding Information: We thank Dr. Tomasi for a copy of his version of MonsterGauss program that was modified by us to perform this study. This work was supported by the Centre de Supercomputaci{\'o} de Catalunya (CESCA, Mol. Recog. Project), and by the Spanish DGICYT PB96-1005). ",

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AU - Colominas, Carles

AU - Luque, F. Javier

AU - Teixidó, Jordi

AU - Orozco, Modesto

N1 - Funding Information: We thank Dr. Tomasi for a copy of his version of MonsterGauss program that was modified by us to perform this study. This work was supported by the Centre de Supercomputació de Catalunya (CESCA, Mol. Recog. Project), and by the Spanish DGICYT PB96-1005).

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N2 - We present a systematic study on the contribution of the cavitation term to the solvation free energy of a series of small neutral molecules. Different approaches to the calculation of the cavitation term in MST-SCRF calculations of the solvation free energy are analyzed. Optimum van der Waals parameters to be used with different definitions of cavitation contributions are obtained for water, chloroform and carbon tetrachloride.

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KW - Electrostatic free-energy

KW - Scaled particle theory

KW - Aqueous solvation

KW - Cavity formation

KW - Continuum model

KW - Molecular liquids

KW - Ab-initio

KW - Solvent

KW - Water

KW - Parametrization

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ER -

Cavitation contribution to the free energy of solvation. Comparison of different formalisms in the context of MST calculations

Abstract

Keywords

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