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

摘要

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