Send to:

Choose Destination
See comment in PubMed Commons below
J Org Chem. 2004 Nov 12;69(23):8161-4.

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

Author information

  • 1Departamento de QuĂ­mica, UFRuralRJ, BR465 km 47, Rio de Janeiro 23890-000, Brazil.


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.

[PubMed - indexed for MEDLINE]
PubMed Commons home

PubMed Commons

How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Write to the Help Desk