Article ID Journal Published Year Pages File Type
9590723 Journal of Molecular Structure: THEOCHEM 2005 4 Pages PDF
Abstract
α and β Glucose anomers were studied by using density functional/ab initio calculations in vacuum and in the presence of a solvent (water). Calculations in a continuum medium, using the Onsager reaction field model, suggest that α glucose is energetically most stable than β anomer in aqueous solution according with the experimentally reported. We also calculated the vibrational frequencies and optimal geometries for both glucose anomers, showing differences between them, depending on the medium around the molecule. The vibrational frequencies calculated are compared with experimental results obtaining very good agreement.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , , ,