Theoretical study of chemical reactivity of the main species in the α-pinene isomerization reaction

α-Pinene is an important chemical raw material for products widely used in perfumery, pharmaceutical and other applications. The main industrial processing of pinene is the acidic isomerization reaction to produce camphene. Density functional theory calculations were used to obtain the quantum-chemical descriptors for the theoretical analysis of the reactivity of pinene and its main compounds that are formed under the reaction conditions in order to compare with experimental results and establish new ideas on how to improve the camphene yield. These calculations were done in Gaussian 03W using TPSS/TPSS and 6-31+G (d,p) basis set and PBE/DND with the DMol3 module incorporated in Materials Studio 4.1.