Study of electrochemical and anti-oxidant Behavior of Thymol by computational methods

Thyme garden with the scientific name of thymus vulgaris from Lamiaceae genus has many medicinal values. Thymol is an active ingredient in the essential oil of this plant. Thymol is an important compound with many medicinal properties, one of the important properties of which is its antioxidant properties, which has led to the widespread use of this compound. In this work, using computational chemistry, which generally solves chemistry problems using mathematical and theoretical principles, the structure of thymol compound was optimized using Gaussian 09 software and using DFT functional including B3LYP with 6-31G* basis set and PCM and IEFPCM models for calculation of solvent energy. Then the half-wave potential was obtained using physical chemistry relationships, it converts to a half-wave potential. and the antioxidant properties of thymol in solvents(Ethanol, DMSO, Heptan) was investigated. The half-wave potential of thymol with PCM and IEFPCM methods, for ethanol solvent, the highest value was obtained. The more negative the half-wave potential, the more anti-oxidant property. The half-wave potential of thymol with PCM and IEFPCM methods, for ethanol solvent, the highest value was obtained. The more negative the half-wave potential, the more anti-oxidant property.