α-Pinene Conversion to Terpineol and Other Derivatives: Molecular Modeling and Infrared Mechanistic Study

Background: The conversion reactions of α -pinene involve mainly isomerization and hydration. These two competing reactions result in various terpenederivative products such as terpinene, limonene, terpineol and other derivatives. Objective: The reaction energy profile of the α-pinene conversion through a carbocation pathway has been studied. Method: The carbocation pathway was thoroughly studied by measuring conductivity and performing an infrared analysis of the liquid. The energy profile was computed by molecular modeling using the M062X XC functional with the 6-31G(d) basis set in IEFPCM continuum solvent model. Conclusion: By measuring the conductivity of the mixture and performing infrared analysis, one can conclude that the α -pinene reaction occurs through the presence of an intermediate carbocation molecule. The reaction mechanism covering various terpenederivative products has been explained/examined and thoroughly investigated in this paper.