Optical and Electronic Properties of Monomers of Eumelanin: A DFT and TD-DFT Computational Study - Optics and Photonics Journal

OPJ > Vol.6 No.8, August 2016

Optical and Electronic Properties of Monomers of Eumelanin: A DFT and TD-DFT Computational Study ()

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DOI: 10.4236/opj.2016.68B008 1,449 Downloads 2,635 Views Citations

Author(s)

R. Cardia^1,2, G. Cappellini^1,2*, E. Pinna^1,2, M. V. Tiddia¹, G. Mula^1,2

Affiliation(s)

¹Universitàdegli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, Cagliari, Italy.
²Istituto Officinadei Materiali (CNR-IOM), UOS di Cagliari, Cittadella Universitaria, Cagliari, Italy.

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.

KEYWORDS

Optical Properties, Biomolecules, TDDFT, Photochemistry, Photobiology, Optics in Biotechnology

Share and Cite:

Cardia, R. , Cappellini, G. , Pinna, E. , Tiddia, M. and Mula, G. (2016) Optical and Electronic Properties of Monomers of Eumelanin: A DFT and TD-DFT Computational Study. Optics and Photonics Journal, 6, 41-47. doi: 10.4236/opj.2016.68B008.

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