UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study

► Rationalisation of the colour of natural polyphenols from a quantum point of view. ► A relevant methodology was evaluated to calculate UV/Vis spectra of flavonoids. ► Structure-property relationships were well-established for a large series of polyphenols. ► TD-DFT calculations allow accurate explanation of blue and red shifts.