Evaluación in silico de la interacción del MENTOL en líquidos iónicos derivados de colina y aminoácidos.

Abstract

Ionic liquids (ILs) consist of ions, encompassing organic cations and organic or inorganic anions. ILs are distinguished by their low volatility, elevated thermal stability, and tunable molecular structures. These attributes confer upon ILs the potential to supplant conventional solvents in numerous application domains. In this investigation, a computational, in silico evaluation was undertaken to scrutinize the interactions of the [AALIs + menthol] complexes utilizing choline glycinate, choline prolinat, choline sarcosinate, and choline phenylalaninate. The primary objective was to discern whether these AALIs represent ecologically benign alternatives to traditional solvents in the context of menthol extraction processes. The computational analyses were conducted with Gaussian 09 software, in conjunction with its GaussView visualization tool, employing the Density Functional Theory (DFT) method at the B3LYP/6-311++G (d, p) level of theory. The computed properties encompassed optimization and interaction energies, particularly of the dipole-dipole van der Waals type, molecular orbital energies (HOMO and LUMO), ΔEGap energy, molecular electrostatic potential (MEP) maps, and various structural parameters including bond angles and lengths. The outcomes of this study unequivocally affirmed the capacity of all four complexes to engage in interactions with the menthol molecule.