DFT STUDY OF THE OXONIUM ADDITION REACTION ON THE DOUBLE BONDS OF LIMONENE

Abstract

This research aims to theoretically explore the reaction between limonene and hydrochloric acid (HCl) using the density functional theory (DFT) method with the RB3LYP/6-311G model. From a thermodynamic perspective, it justifies the possibility of the reaction and predicts the resulting product. Fukui indices are used to identify the preferred sites for the nucleophilic attack of limonene on the oxonium ion H₃O⁺. The transition states of the reactions are calculated and discussed. Finally, global reactivity indices are examined to support the stability of the formed compounds, particularly α-terpinol and β-terpinol.