Spectroscopic properties of vitamin C: A theoretical work

Abstract

Vitamin C is an important human micronutrient. It has many vital biological functions inhuman health. In this research paper, the molecule of vitamin C was optimized and energyband gaps were determined using DFT and HF methods. In computational quantum theory,Density Functional Theory (DFT) and Hartree-Fock (HF) currently play a significant role inphysical chemistry spatially. We chose a 6-311+G basis set on the DFT and HF methods toassess our vitamin C molecule. The FT-IR spectra of vitamin C are reported in the currentresearch. The observed vibrational frequencies are assigned and the computationalcalculations are performed and the corresponding results are displayed. The structureanalysis of the present molecule was investigated by NMR (13C NMR & 1H NMR) and UVVis spectra. To assess molecular behavior, Mulliken charge distribution, molecularelectrostatic potentials (MEP) and Molecular reactivity description were informed to definethe activity of the molecule. All calculations were performed using Gaussian 09 packages.