Electronic and optical properties of chromophores from hexeneuronic acids
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We 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.
KeywordsHexeneuronic acids Chromophores Electronic properties Optical properties Density functional theory Organic conductors
This work has been supported by University of Cagliari (Italy). The authors acknowledge the use of computational resources of CRS4 with special thanks to the high performance computing staffs: Marco Moro, Carlo Podda and Michele Muggiri. GC acknowledges partial financial support from IDEA-AISBL Bruxelles and from Progetto biennale d’Ateneo UniCa/FdS/RAS (Legge Regionale 07/08/2007Annualita` 2016) ‘‘Multiphysics theoretical approach to Thermoelectricity”. The authors thank Dr. Roberto Cardia at university of Cagliari for useful discussions.
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