Abstract
This study provides comprehensive benchmark calculations for the computational study and experimental research on conversion of eugenol to methyleugenol with different pathway of the transition state compounds. First-principle calculation (DFT) were used to generate the structure optimization, energies of species. The calculation parameter are used to predict reactant, product and transition state species as guide to predict the experimental development of chemical characterization method including NMR and IR. The calculation showed significant effect of NaOH in formation of transition state in reaction. Experimentally, the step was nucleophilic substitution reaction of eugenolate ion to dimethylsulfate compound, it was obtained methyleugenol compound with purity of 90.73 %, which analyzed by Infrared and H-NMR spectrometer.
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