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