Geometry and electronic properties of Vitamin C.

Year 2018, Volume: 2 Issue: 1, 39 - 44, 15.06.2018

Jamelah S. Al-otaıbı Yahya Al Hazmı Kamal M. Masmalı Tarek El Gogary

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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