A Computational Study to Explore the Possibility of Doping in Ascorbic to Increase Its Efficiency: A Theoretical Study
DOI:
https://doi.org/10.5281/zenodo.13350136Keywords:
Ascorbic acid, DFT; Hartree-Fock; Bandgap; Humo-Lumo; SpectroscopyAbstract
As a result of continious demand of ascorbic acid as oxidizing agent that can be use for radical ions scavenging cure in the body and other cold related diseases. The makes the researches in ascorbic acid molecule field become of utmost important. In this work, theoretical first principle method is implemented to analyze the effect of alkali-earth metal doping on the bandgap and electronic structure through structural modification to make the compound more effective. The ground state energy and geometry optimization is achieved by using trial and error between two method (Density functional theory and Hatree-Fock) and eight basis set. The molecular orientations were investigated using potential energy maps. To have an advance understanding of electrical and spectrocopic properties, UV-VIS, NMR, and FT-IR spectra were computed. It discovered that the ascorbic acid molecule respond to doping with halogens.
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