Optical and electronic properties of monomers of eumelanin: A DFT and TD-DFT computational study

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.

• Publication year

  2016

• Venue

  Optics and Photonics Journal

• Publication date

  2016-08-25

• Fields of study

  Materials Science, Physics, Chemistry

• Identifiers
  DOI 10.4236/OPJ.2016.68B008
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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  2012cited by this paper
• NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

  2010influential reference
• Theoretical Models of Eumelanin Protomolecule and Its Photoprotection Mechanism

  2009influential reference
• Theoretical models of eumelanin protomolecules and their optical properties.

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  2005cited by this paper
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  2004cited by this paper
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  2004cited by this paper
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  2004cited by this paper
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  2003cited by this paper
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  2002cited by this paper
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  2001cited by this paper
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  1999cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996influential reference
• Time-Dependent Density Functional Response Theory for Molecules

  1995cited by this paper
• X-ray characterization of melanins--I.

  1994cited by this paper
• Tunneling microscopy verification of an x‐ray scattering‐derived molecular model of tyrosine‐based melanin

  1994cited by this paper
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

  1994cited by this paper
• The fundamental unit of synthetic melanin: a verification by tunneling microscopy of X-ray scattering results.

  1994cited by this paper
• X-ray characterization of melanins--II.

  1994cited by this paper
• Density-functional thermochemistry. III. The role of exact exchange

  1993influential reference
• The density functional formalism, its applications and prospects

  1989cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Self-Assembly of Tetramers of 5,6-Dihydroxyindole Explains the Primary Physical Properties of Eumelanin: Experiment, Simulation, and Design ARTICLE

  year unknowncited by this paper

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