Interactions Occurring at Molecular Level between Peppermint Oil Constituents andMicrocrystalline Cellulose: A Chemometrics Study

The aim of this study was to theoretically investigate the physical adsorption process of peppermint oil (PO) constituents on the surface of microcrystalline cellulose (MCC) in terms of the binding energies for physical adsorption. This parameter was calculated assuming glucose repeating units, in different numbers, located on the surface of MCC particles as binding sites for PO components using Gaussian® 09W software at semiempirical level of theory with PM6 standard basis set. Menthyl acetate showed the highest binding energy in contrast to menthofuran with the lowest binding energy. Menthol and menthone, as major constituents of peppermint oil, possessed the same level of binding energies. It worth to note that parallel complexes are most possible than T-shape ones and carbon atoms were found to be more determinant in formation of the complexes than polar functional groups