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Electronic and optical properties of chromophores from hexeneuronic acids

Authors
  • Kumar, Amit1
  • Cappellini, Giancarlo2, 3
  • Delogu, Francesco1
  • 1 University of Cagliari, Department of Mechanical, Chemical and Materials Engineering, Via Marengo 2, Cagliari, 09123, Italy , Cagliari (Italy)
  • 2 University of Cagliari, Cittadella Universitaria, Department of Physics, Monserrato, Cagliari, 09042, Italy , Monserrato, Cagliari (Italy)
  • 3 University of Cagliari, Cittadella Universitaria, CNR-IOM, Monserrato, Cagliari, 09042, Italy , Monserrato, Cagliari (Italy)
Type
Published Article
Journal
Cellulose
Publisher
Springer-Verlag
Publication Date
Dec 05, 2018
Volume
26
Issue
3
Pages
1489–1501
Identifiers
DOI: 10.1007/s10570-018-2174-8
Source
Springer Nature
Keywords
License
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Abstract

AbstractWe report a systematic computational investigation on the electronic and optical properties of chromophores derived from hexeneuronic acids (HexA). In particular, we focus on five chemical structures, which account up to 90% of HexaA-derived chromophores. We performed all-electrons density functional theory (DFT) and time dependent DFT (TDDFT) calculations with a localized Gaussian basis set and the hybrid exchange correlation functional B3LYP. We quantified key molecular properties relevant as electron affinities, ionization energies, fundamental gaps, optical absorption spectra, and exciton binding energies. Furthermore, we modeled the HexA chromophores in the presence of peroxide (H2O2) solvent and evaluated the changes in the optical properties due to the solvent. Altogether, our results provide a complete description of molecular, electronic and optical properties of HexA derived chromophores, which can be useful to understand their role in bleaching mechanisms and also their potential application as organic conductors.Graphical abstract

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