Effect of methyl substitution on hydrogen bond structure of anthocyanin

Abstract

In nature, hydrogen bonding is a common physical occurrence that has a significant impact on the surroundings of anthocyanins. Water molecules will create hydrogen bonds with anthocyanin molecules in various configurations, but the characteristics of these hydrogen bonds will change. Varied hydrogen bonding characteristics have varied impacts on solvent solutions. This research analyzes the differences in hydrogen bonding qualities caused by different methyl structures, as well as the underlying explanations. In this study, the cyanidin (Cy) and peonidin (Pn) structures of anthocyanin molecules were calculated in various stable hydrogen bond configurations using density functional theory B3LYP/6-31G(d,p). combined with information from the Infrared Spectroscopy (IR) spectrum, Atoms In Molecules (AIM) analysis, interaction energy E, and intermolecular hydrogen bond length. Determine the hydrogen bond structure that is the most stable by analyzing it, as well as the effects of replacing the hydroxyl group with a methyl group and any potential underlying causes.