First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules.

Using first-principles calculations, we investigate the absorption spectra (in the near-infrared, visible, and first UV range) of the two most probable eumelanin tetrameric molecules exhibiting either a linear open-chain or a cyclic porphyrine-like configuration. In order to simulate a realistic molecular system, an implicit solvent model is used in our calculations to mimic the effect of the solvated environment around the eumelanin molecule. Although the presence of solvent is found not to significantly affect the absorption pattern of both molecules, the onset of the spectra are shifted toward higher energies, especially for the linear tetramer.