Optical rotation values were calculated for the eight most abundant structures of glucose in aqueous solution, following the TD-DFT/GIAO approach for the property and the PCM description for the solvent. The results show that all alpha structures give a large positive contribution to the OR property, while the beta structures give both positive and negative contributions. The good agree- ment of the calculated OR, obtained as a Boltzmann average of the property of the eight conformers, with experimental data proves the validity of the quantum-mechanical approach and of the solvent modelization.
|Autori interni:||MENNUCCI, BENEDETTA|
|Autori:||C. O. DA SILVA; MENNUCCI B; T. VREVEN|
|Titolo:||Density Functional Study of the Optical Rotation of Glucose in Aqueous Solution|
|Anno del prodotto:||2004|
|Digital Object Identifier (DOI):||10.1021/jo049147p|
|Appare nelle tipologie:||1.1 Articolo in rivista|