Molecular Understanding of Solvents and Glycitein Interaction during Extraction

[Image: see text] Hydrogen bonding interaction plays a crucial role in liquid systems. Methanol, ethanol, and acetone are the most commonly used solvents to extract isoflavones from soybeans. The structural and electronic properties of the molecular clusters of naturally occurring glycitein with solvents were investigated using the density functional theory method employing the B3LYP-D3/cc-pVTZ approach. The influence of the solvent was carried out by using the polarized continuum model (PCM). The geometry optimization, vibrational frequencies, and topological parameters have been assessed at the same level of theory. From the molecular structure and thermodynamic point of view, the most stable structures are formed by the interaction between the carbonyl group of glycitein and MeOH or EtOH. For acetone–glycitein, the strongest interaction is formed by the interaction of the hydroxyl group of glycitein with the carbonyl group of acetone. All the hydrogen bonds in the MeOH/EtOH/acetone–glycitein complexes are closed-shell interactions. This study can help increase the efficiency of extraction.