Estudio delazeotropo etanol-agua.Caracterización molecular de Dímeros de etanol, heterodímeros y heterotrímeros de etanolagua

ABSTRACT: In this investigation, as a first stage, we studied the structure and stability of the dimers, heterodimers and heterotrimers like aggregates of ethanol and ethanolwater respectively. Molecular modelling using hybrid B3LYP of the density functional theory (DFT) was used in this research. O–H bond lengths, hydrogen bond distances, CCOH dihedral angles, enthalpies and Gibbs free energies of dimerization and trimerization and vibrational frequencies of stretching O–H for the dimers and heterodimers in function of the “redshift” undergone by proton donor molecules were analyzed. The results shows that the monomers arrange into aggregates which undergo geometric changes induced by the hydrogen bonds. For heterodimers and heterotrimers the enhancement of the hydrogen bonds where the proton donor molecule corresponds to water was observed. In general, the dimers are more stable than the heterodimers. We propose the formation of C–H—O hydrogen bonds in some heterotrimers.

• Autores: Mejía, Sol M.; Espinal, Juan F.; Mondragón Pérez, Fanor
• Tipo de recurso: Article of investigation
• Fecha de publicación: 2006
• Institución: Universidad de Antioquia
• Repositorio: Repositorio UdeA
• Idioma: spa
• OAI Identifier: oai:bibliotecadigital.udea.edu.co:10495/7201
• Acceso en línea: http://hdl.handle.net/10495/7201
• Palabra clave: Azeótropo etanolagua; Puentes de hidrógeno; Modelación molecular; Hydrogen bonds; Thanol­water azeotrope; Molecular modeling
• Rights: openAccess
• License: Atribución-NoComercial-CompartirIgual (CC BY-NC-SA)