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Density functional study of the optical rotation of glucose in aqueous solution.

Research paper by Clarissa O CO da Silva, Benedetta B Mennucci, Thom T Vreven

Indexed on: 06 Nov '04Published on: 06 Nov '04Published in: Journal of Organic Chemistry



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 agreement 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.