Abstract
We report a systematic investigation on the electronic and optical properties of four monomers which are elementary constituents of some of the protomolecules of eumelanin. Eumelanin is the most important form of melanin which is one of the most universal natural pigments in living organisms. For the isolated monomers we performed all-electrons Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations with a localized Gaussian basis-set. For each monomer we determined a series of molecular properties, namely electron affinities, ionization energies, fundamental energy-gaps, optical absorption spectra, and exciton binding energies. We discuss moreover the possible implications of the above electronic and optical properties of the single monomers with respect to the properties of a recently proposed tetrameric protomolecule of eumelanin.
Highlights
The molecule of eumelanin is the most diffuse biological kind of melanin and is the cause of several functions in living organism
To provide an efficient photoprotective function, the spectrum of absorption of eumelanin has to be monotonically increasing toward the higher-energies
Electronic and Optical Properties In Table 1 the energies which have been calculated in the present work, namely adiabatic and vertical ionization energies (IEA, IEV), adiabatic and vertical electron affinities (EAA, EAV), fundamental energy-gaps (EGap), KohnSham gaps (EKSgap), first optically active transition (EOpt) and exciton binding energy (EBind), for the monomers under study
Summary
The molecule of eumelanin is the most diffuse biological kind of melanin and is the cause of several functions in living organism.
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