Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems

The importance of organic electrochromic materials has grown considerably in recent decades due to their application in smart window, automotive, and aircraft technologies. Theoretical prediction of the optical properties should contribute to their better characterization and help the explanation of...

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Autores principales: De Simone, Bruna Clara, Mazzone, Gloria, Marino, Tiziana, Russo, Nino, Toscano, Marirosa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5615636/
https://www.ncbi.nlm.nih.gov/pubmed/28832528
http://dx.doi.org/10.3390/ma10090981
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author De Simone, Bruna Clara
Mazzone, Gloria
Marino, Tiziana
Russo, Nino
Toscano, Marirosa
author_facet De Simone, Bruna Clara
Mazzone, Gloria
Marino, Tiziana
Russo, Nino
Toscano, Marirosa
author_sort De Simone, Bruna Clara
collection PubMed
description The importance of organic electrochromic materials has grown considerably in recent decades due to their application in smart window, automotive, and aircraft technologies. Theoretical prediction of the optical properties should contribute to their better characterization and help the explanation of the experimental data. By using various exchange–correlation functionals, we show how density functional theory (DFT) and the related time-dependent formulation (TDDFT) are able to correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organic electrochromic systems.
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spelling pubmed-56156362017-09-28 Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems De Simone, Bruna Clara Mazzone, Gloria Marino, Tiziana Russo, Nino Toscano, Marirosa Materials (Basel) Article The importance of organic electrochromic materials has grown considerably in recent decades due to their application in smart window, automotive, and aircraft technologies. Theoretical prediction of the optical properties should contribute to their better characterization and help the explanation of the experimental data. By using various exchange–correlation functionals, we show how density functional theory (DFT) and the related time-dependent formulation (TDDFT) are able to correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organic electrochromic systems. MDPI 2017-08-23 /pmc/articles/PMC5615636/ /pubmed/28832528 http://dx.doi.org/10.3390/ma10090981 Text en © 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
De Simone, Bruna Clara
Mazzone, Gloria
Marino, Tiziana
Russo, Nino
Toscano, Marirosa
Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
title Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
title_full Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
title_fullStr Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
title_full_unstemmed Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
title_short Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
title_sort time-dependent density functional computations of the spectrochemical properties of dithiolodithiole and thiophene electrochromic systems
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5615636/
https://www.ncbi.nlm.nih.gov/pubmed/28832528
http://dx.doi.org/10.3390/ma10090981
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