Özet:

Vitamin C is an important human micronutrient. It has many vital biological functions in human health. In this research paper, the molecule of vitamin C was optimized and energy band 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 in physical chemistry spatially. We chose a 6-311+G basis set on the DFT and HF methods to assess our vitamin C molecule. The FT-IR spectra of vitamin C are reported in the current research. The observed vibrational frequencies are assigned and the computational calculations are performed and the corresponding results are displayed. The structure analysis of the present molecule was investigated by NMR (13C NMR & 1H NMR) and UV-Vis spectra. To assess molecular behavior, Mulliken charge distribution, molecular electrostatic potentials (MEP) and Molecular reactivity description were informed to define the activity of the molecule. All calculations were performed using Gaussian 09 packages.

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