Perturbed hard-body fluid analysis of the global effects of solvation on conformational thermodynamics

Brian L. McClain; Dor Ben-Amotz

doi:10.1063/1.1505024

Perturbed hard-body fluid analysis of the global effects of solvation on conformational thermodynamics

Brian L. McClain, Dor Ben-Amotz

Chemistry Department

Purdue University

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

A perturbed hard fluid (PHF) analysis was used to extract cavity formation and cohesive contributions to isomerization reactions in the liquid state. This was done by comparing global thermodynamic predictions with pressure and temperature dependent experimental results for the isomerization of 1,2-dichloroethane (DCE) and trans-1,2-dichlorocyclohexane (T12D) dissolved in diethyl ether. Overall, the results suggest that cavity formation thermodynamics may be reasonably predicted either by assuming a spherical (SA) or nospherical (EVA) cavity shape.

Original language	English
Pages (from-to)	6590-6598
Number of pages	9
Journal	Journal of Chemical Physics
Volume	117
Issue number	14
DOIs	https://doi.org/10.1063/1.1505024
State	Published - 8 Oct 2002

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10.1063/1.1505024

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abstract = "A perturbed hard fluid (PHF) analysis was used to extract cavity formation and cohesive contributions to isomerization reactions in the liquid state. This was done by comparing global thermodynamic predictions with pressure and temperature dependent experimental results for the isomerization of 1,2-dichloroethane (DCE) and trans-1,2-dichlorocyclohexane (T12D) dissolved in diethyl ether. Overall, the results suggest that cavity formation thermodynamics may be reasonably predicted either by assuming a spherical (SA) or nospherical (EVA) cavity shape.",

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AB - A perturbed hard fluid (PHF) analysis was used to extract cavity formation and cohesive contributions to isomerization reactions in the liquid state. This was done by comparing global thermodynamic predictions with pressure and temperature dependent experimental results for the isomerization of 1,2-dichloroethane (DCE) and trans-1,2-dichlorocyclohexane (T12D) dissolved in diethyl ether. Overall, the results suggest that cavity formation thermodynamics may be reasonably predicted either by assuming a spherical (SA) or nospherical (EVA) cavity shape.

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Perturbed hard-body fluid analysis of the global effects of solvation on conformational thermodynamics

Abstract

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