Geometry and electronic properties of Vitamin C.

Abstract

Ascorbic acid (also known as Vitamin C) is a water soluble vitamin that is needed for the growth and repair of tissues in the body.  Vitamin C protects against scurvy, heart disease, cancer, the common cold, and high blood pressure.  Therefore, it is used as an antioxidant and dietary supplement.  Vitamin C is naturally present in some fruits and vegetables and in some juices. In this study, the chemistry of vitamin C was explored. Geometry of ascorbic acid (AA) was optimized at DFT B3LYP/6-31+G(d,p). Geometrical parameters are tabulated and compared with experimental values. Natural atomic charges were also calculated. Unpaired electron radical anion of the ascorbate was confirmed by computation of the electron spin density at the same level. HOMO and LUMO molecular orbitals were calculated. Fukui functions were calculated and used to explore the reactivity of AA. Infra red and UV-VIS spectra of AA were measured and confirmed with the simulated spectra at B3LYP/6-31+G(d,p).

Keywords

• Ascorbic acid
• DFT
• Fukui functions
• HOMO

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