Abstract
Epoxides are of great commercial relevance in several businesses due to their unique attributes. The epoxide C15H22O was synthesized via epoxidizing the α'-trans-himachalene 4 deploying meta-chloroperbenzoic acid (m-CPBA) in dichloromethane. The chemoselectivity of the reaction was investigated both experimentally and theoretically in the framework of the molecular electron density theory (MEDT). An experimental chemoselectivity with the best C3 = C4 interaction was appropriately determined as predicted by the Parr functions, ELF analysis of the reactants and energetic study. In addition, the epoxidation reaction of α'-trans-himachalene 4 by m-CPBA possessed a lower activation energy in water and ethanol, which shows that this reaction can be performed in environmentally friendly solvents. The investigation of the mechanism indicates that this epoxidation reaction follows a one-step mechanism. Furthermore, a docking study has been carried out for α'-trans-himachalene 4, epoxide 5 and epoxide 6 docked in SARS-CoV2 main protease (6LU7) as compared to the Ribavirin, thus indicating that epoxide 6 could be the antiviral drug.
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