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J Org Chem. 2004 Nov 12;69(23):8161-4.

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

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  • 1Departamento de QuĂ­mica, UFRuralRJ, BR465 km 47, Rio de Janeiro 23890-000, Brazil. clarissa-dq@ufrrj.br

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.

PMID:
15527314
[PubMed - indexed for MEDLINE]
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