Experimental and Theoretical Determination of the Antioxidant Properties of Aromatic Monoterpenes of Thymol and 2,5,6-Trifluorothymol
2014
Esmaeili, Akbar | Mohabi, Nazanin
The objective of this research was to conduct an experimental and theoretical investigation into the antioxidant properties of thymol and 2,5,6-trifluorothymol. Calculations based on the density functional theory were performed using the B3LYP exchange-correlation functional and the 6-311G(d,p) standard basis set to determine the carbon-fluorine bond dissociation enthalpy of 2,5,6-trifluorothymol and thymol in the gas phase and in solution in water and in methanol. Computed delta binding dissociation energies and delta ionization potential values of theoretical 2,5,6-trifluorothymol, test of total phenolics, and 1,1-diphenyl-2-picrylhydrazyl assay allowed the authors to conclude that both thymol and 2,5,6-trifluorothymol have a protective antioxidant action.
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