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Keywords
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: Electrochemical properties, Potassium and sodium benzoate, density functional theory, HOMO, LUMO.
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Abstract
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Potassium and sodium benzoate, commonly known as paraben, is an anti-microbial agent used in cosmetics and personal-care products, and as a food preservative. In this study, computational calculations of Potassium and sodium benzoate were obtained using the Gaussian program, and by quantum mechanical method, Density Functional Theory (DFT) with the 6–311G++(2d,2p) basis set. The energies of the frontier orbitals, HOMO and LUMO, were used to calculate the chemical quantum parameters. The lower band gap value (ΔE) indicates the molecular determinants underlying the known electrochemical and pharmaceutical activity of the molecule
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