The molecular and crystal structures of myricetin have been studied using density functional theory. The geometry parameters are calculated based on the optimized molecular structure, and the thermodynamic properties “heat capacity, enthalpy and entropy” are performed using our self-programmed programme, the calculated results are consistent with literature reports. Crystal structures were predicted using the Dreiding force field and refined by DFT-GGA-RPBE method. The crystal form tends to crystalline in P-1 space group. The large calculated band gap (Eg) of the crystal proves it is stable, which is consistent with the conclusion from gas phase. The conduction band (LUCO) is mainly contributed from the p state of C atom and valence band (HOCO) from the p state of O atom.

KEY WORDS: Molecular structure, Crystal structure, Myricetin, Theoretical study

Bull. Chem. Soc. Ethiop. 2024, 38(5), 1469-1478.                                                          

DOI: https://dx.doi.org/10.4314/bcse.v38i5.21