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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2018
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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. |
format | Online Article Text |
id | pubmed-6645310 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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