Density functional theory study on the crystal structure of quercetin

Abstract

A molecular mechanics method with COMPASS and Dreiding force fields were used to predict molecular packings for quercetin (P21/c, P212121, P-1, Pbca, C2/c, Pna21, and P21). According to the minimum energy principle, the most likely crystal accumulation mode of quercetin belongs to P-1. Then, periodic band calculations were performed on the predicted crystals using the density functional theory generalized gradient approximation with revised Perdew-Burke-Ernzerhof (DFT-GGA-RPBE) functional method. LUCO (the lowest unoccupied crystal orbital) is mainly contributed by the p-state of the C atom, while HOCO (the highest occupied crystal orbital) is mainly composed of the p-states of the O atom.

Bull. Chem. Soc. Ethiop. 2025, 39(4), 799-805.                                         

DOI: https://dx.doi.org/10.4314/bcse.v39i4.15