Quantum chemical conformational analysis of glucose in aqueous solution

Researchers used a quantum chemical solvation model drawn from a continuum treatment of dielectric polarization and solvent accessible surface area to assess the aqueous solvation influences on the anomeric and conformational equilibria of D-glucopyranose. The solvation model places the comparative sequencing of the hydroxymethyl conformers in accordance with the experimentally identified sequencing of populations. The study offers proof of intra-glucose hydrogen bond conjugation in aqueous solution.