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Titolo:
Cavity formation and dipolar contribution to the gauche-trans isomerization of 1-chloropropane and 1,2-dichloroethane
Autore:
Melendez-Pagan, Y; Taylor, BE; Ben-Amotz, D;
Indirizzi:
Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA Purdue Univ W LafayetteIN USA 47907 Dept Chem, W Lafayette, IN 47907 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 2, volume: 105, anno: 2001,
pagine: 520 - 526
SICI:
1520-6106(20010118)105:2<520:CFADCT>2.0.ZU;2-#
Fonte:
ISI
Lingua:
ENG
Soggetto:
HARD-SPHERE FLUIDS; SOLUTE-SOLVENT INTERACTIONS; EXCLUDED-VOLUME-ANISOTROPY; CONFORMATIONAL EQUILIBRIUM; DIATOMIC DISSOCIATION; MOLECULAR-CONFORMATIONS; STATISTICAL-MECHANICS; ROTATIONAL-ISOMERISM; RAMAN-SPECTROSCOPY; CHAIN MOLECULES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Ben-Amotz, D Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA Purdue Univ W Lafayette IN USA 47907 Lafayette, IN 47907 USA
Citazione:
Y. Melendez-Pagan et al., "Cavity formation and dipolar contribution to the gauche-trans isomerization of 1-chloropropane and 1,2-dichloroethane", J PHYS CH B, 105(2), 2001, pp. 520-526

Abstract

The effects of pressure and temperature on the gauche-trans conformationalequilibrium of 1-chloropropane and 1,2-dichloroethane dissolved in diethylether (ethoxyethane) are measured using Raman spectroscopy and analyzed using thermodynamic perturbation theory. The effects of solvation on the isomerization equilibrium, monitored using the C-Cl stretch band intensities ofthe two conformers, are interpreted as a sum of intermolecular attractive and repulsive solute-solvent interactions. A perturbative analysis of the isomerization enthalpy, DeltaH, and volume, DeltaV, is used to extract repulsive cavity formation and attractive mean field solvation contributions to the conformational equilibrium. Comparison of the thermodynamics of the twosolutes with each other, and with previous gas phase and solution results,are used to confirm the self-consistency of the perturbative modeling strategy and to quantify dipolar contributions to the gauche-trans isomerization process.

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Documento generato il 31/03/20 alle ore 21:52:59