Key issues in computing optical properties of natural polyphenols

Abstract

This theoretical contribution provides some important recommendations to evaluate the optical properties of natural polyphenols. UV-Vis absorption spectra can be accurately evaluated using regular hybrid DFT functionals. Non-covalent supramolecular assemblies existing between (anthocyanin) pigments and (phenolic) copigments require dispersion correction (to tackle geometrical features) and long-range corrections (to tackle optical properties and charge transfer excited states).