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On the Electrochromic Properties of Borepins: A Computational Prediction

[Image: see text] The spectroelectrochemical features of some recently synthesized borepins have been predicted herein using the methods based on density functional theory. The computed electronic spectra of neutral, radical anion, and dianion species clearly suggest that these molecules can be used...

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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: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645310/
https://www.ncbi.nlm.nih.gov/pubmed/31459087
http://dx.doi.org/10.1021/acsomega.8b01288
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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 [Image: see text] The spectroelectrochemical features of some recently synthesized borepins have been predicted herein using the methods based on density functional theory. The computed electronic spectra of neutral, radical anion, and dianion species clearly suggest that these molecules can be used as new electrochromic materials. The excellent agreement with the available structural and absorption experimental data for the neutral systems made us confident for the results obtained for charged species and suggests their potential use as electrochromic materials.
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spelling pubmed-66453102019-08-27 On the Electrochromic Properties of Borepins: A Computational Prediction De Simone, Bruna Clara Mazzone, Gloria Marino, Tiziana Russo, Nino Toscano, Marirosa ACS Omega [Image: see text] The spectroelectrochemical features of some recently synthesized borepins have been predicted herein using the methods based on density functional theory. The computed electronic spectra of neutral, radical anion, and dianion species clearly suggest that these molecules can be used as new electrochromic materials. The excellent agreement with the available structural and absorption experimental data for the neutral systems made us confident for the results obtained for charged species and suggests their potential use as electrochromic materials. American Chemical Society 2018-08-20 /pmc/articles/PMC6645310/ /pubmed/31459087 http://dx.doi.org/10.1021/acsomega.8b01288 Text en Copyright © 2018 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle De Simone, Bruna Clara
Mazzone, Gloria
Marino, Tiziana
Russo, Nino
Toscano, Marirosa
On the Electrochromic Properties of Borepins: A Computational Prediction
title On the Electrochromic Properties of Borepins: A Computational Prediction
title_full On the Electrochromic Properties of Borepins: A Computational Prediction
title_fullStr On the Electrochromic Properties of Borepins: A Computational Prediction
title_full_unstemmed On the Electrochromic Properties of Borepins: A Computational Prediction
title_short On the Electrochromic Properties of Borepins: A Computational Prediction
title_sort on the electrochromic properties of borepins: a computational prediction
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645310/
https://www.ncbi.nlm.nih.gov/pubmed/31459087
http://dx.doi.org/10.1021/acsomega.8b01288
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