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.
Density Functional Study of the Optical Rotation of Glucose in Aqueous Solution
MENNUCCI, BENEDETTA;
2004-01-01
Abstract
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.File in questo prodotto:
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