title: Density functional study of the optical rotation of glucose in aqueous solution.
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.
authors.affiliation: Departamento de Química, UFRuralRJ, BR465 km 47, Rio de Janeiro 23890-000, Brazil. clarissa-dq@ufrrj.br
authors.forename: Clarissa O
authors.initials: CO
authors.lastname: da Silva
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci
authors.forename: Thom
authors.initials: T
authors.lastname: Vreven
mesh_terms: D005947:Glucose / Q000737:chemistry*; D008968:Molecular Conformation; D009904:Optical Rotation; D012996:Solutions; D013816:Thermodynamics; D014867:Water
chemical_list: D012996:Solutions; D014867:Water; D005947:Glucose