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

作　　者：R. Cardia G. Cappellini E. Pinna M. V. Tiddia G. Mula R. Cardia;G. Cappellini;E. Pinna;M. V. Tiddia;G. Mula(Universitàdegli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, Cagliari, Italy;Istituto Officinadei Materiali (CNR-IOM), UOS di Cagliari, Cittadella Universitaria, Cagliari, Italy)

机构地区：[1]Universitàdegli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, Cagliari, Italy [2]Istituto Officinadei Materiali (CNR-IOM), UOS di Cagliari, Cittadella Universitaria, Cagliari, Italy

出　　处：《Optics and Photonics Journal》2016年第8期41-47,共7页光学与光子学期刊（英文）

摘　　要：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.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.

关 键 词：Optical Properties Biomolecules TDDFT PHOTOCHEMISTRY PHOTOBIOLOGY Optics in Biotechnology 

分 类 号：O62[理学—有机化学]