The oxidized form of vitamin-C has the same side chain as the reduced form of vitamin-C. The side orientation is governed by the torsional angles of the carbon skeleton involving two C-C dihedral angles denoted by Φ and Ψ. The relaxed potential energy surface (PES) were generated at the RHF/3-21G level of theory. Ab inito conformational studies were carried out on all the local and global minima of PES at the MP2/6-311G(d,p) level of theory. The conformational and energetic consequences of these findings are discussed in terms of the mechanism of oxidation.
- Ab initio
- Ascorbic acid
- Potential energy surface
- Structure of oxidized Vitamin C
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry