Study of molecular structures of highly stable conformers of ascorbic acid

In this paper, the conformations of ascorbic acid were determined by computational calculations using the DFT method (density functional theory) at the B3LYP level of theory and the standard 6-31G basis set with full geometry optimization. The molecular energies and optimized structures of 46 conformers of ascorbic acid were obtained. Analysis of the potential energy surface (PES) revealed its dependence on the rotation of the dihedral angles of the hydroxyl groups on the furanose ring and the side chain. This rotation significantly influences the relative stability of the different conformations.