INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
Dielectric properties of Proline: hydration effect
Autor/es:
E.ROMANO,F.SUVIRE, M.E MANZUR, S.WESLER, R.D.ENRIZENRIZ] AND M.A.A.MOLINA
Revista:
JOURNAL OF MOLECULAR LIQUIDS
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam; Año: 2006 vol. 126 p. 43 - 43
ISSN:
0167-7322
Resumen:
In order to study the solvent effect on the dielectric properties of Proline, the dipole moment of this solute in aqueous solutions was experimentally determined under the action of a low frequency electric field through permittivity, refractive index and density measurements. Buckingham’s equation was used, and lexp=10.29 D was obtained. A theoretical study was also undertaken which considered Proline in aqueous solution. The dipole moment data as well as an estimation of the relative energies were obtained from two models evaluated at three theoretical levels: ab initio RHF/6–31++G**, density functional theory (B3LYP/6–31++G**) for the inclusion of electronic correlation and IPCM calculations. The results obtained from the theoretical calculations were then compared with the experimental data. A theoretical study was also undertaken which considered Proline in aqueous solution. The dipole moment data as well as an estimation of the relative energies were obtained from two models evaluated at three theoretical levels: ab initio RHF/6–31++G**, density functional theory (B3LYP/6–31++G**) for the inclusion of electronic correlation and IPCM calculations. The results obtained from the theoretical calculations were then compared with the experimental data. lexp=10.29 D was obtained. A theoretical study was also undertaken which considered Proline in aqueous solution. The dipole moment data as well as an estimation of the relative energies were obtained from two models evaluated at three theoretical levels: ab initio RHF/6–31++G**, density functional theory (B3LYP/6–31++G**) for the inclusion of electronic correlation and IPCM calculations. The results obtained from the theoretical calculations were then compared with the experimental data. 
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