Comparison study of the stab ility and properties of vibrational spectra for some flavonols compounds by quantum mechanical calculations

Abstract EN

Flavonoles compounds which have chemical structures[ C18H14O5(F1), C17H15NO3(F2), C17H14O4(F3), C17H13ClO3(F4),and C18H16O3(F5)] were selected in this work.

A complete and detailed study of the flavonoles compounds is performed by popular quantum mechanical methods.

It includes vibrational spectra, and electronic spectra of organic molecules.

Semi-empirical methods (ZINDO/1, PM3 and ZINDO/S) were carried out to evaluate heat of formation ΔH˚f, binding energy ΔEb, dipole moment for all compounds.

Also vibration frequencies and electronic transitions of flavonoles compounds were calculated.