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Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules
Two series of novel dyes were designed based on the multipolar structures of the red dye D35 and blue dye DB, by introducing the furan (F), benzene ring (B) and benzo[c]thiophene (BT) groups into the conjugated bridge of D35 in proper order and adjusting the position of diketopyrrolopyrrole(DPP) uni...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031644/ https://www.ncbi.nlm.nih.gov/pubmed/29973632 http://dx.doi.org/10.1038/s41598-018-28429-3 |
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author | Li, Yuanzuo Sun, Chaofan Song, Peng Ma, Fengcai Kungwan, Nawee Sun, Mengtao |
author_facet | Li, Yuanzuo Sun, Chaofan Song, Peng Ma, Fengcai Kungwan, Nawee Sun, Mengtao |
author_sort | Li, Yuanzuo |
collection | PubMed |
description | Two series of novel dyes were designed based on the multipolar structures of the red dye D35 and blue dye DB, by introducing the furan (F), benzene ring (B) and benzo[c]thiophene (BT) groups into the conjugated bridge of D35 in proper order and adjusting the position of diketopyrrolopyrrole(DPP) unit and the incorporation of fluorine in the conjugated bridge of DB, respectively. We performed the quantum chemistry calculation to investigate the ground state and excited properties in a direct correlation with the spectra properties and abilities of losing or accepting electron for the original and designed molecules. Furthermore, the absorption spectra characteristics in consideration of the aggregation of dyes on the TiO(2) layer and intermolecular charge transfer rate of the dimers were calculated. The obtained results indicate that the larger intermolecular charge transfer rate leads to the poor photoelectrical properties of the dyes, and the designed dyes D35-3 and DB-2 would exhibit the best photoelectrical properties among the investigated dyes due to their lower energy gaps, widened absorption spectra and prominent charge transfer properties. |
format | Online Article Text |
id | pubmed-6031644 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-60316442018-07-12 Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules Li, Yuanzuo Sun, Chaofan Song, Peng Ma, Fengcai Kungwan, Nawee Sun, Mengtao Sci Rep Article Two series of novel dyes were designed based on the multipolar structures of the red dye D35 and blue dye DB, by introducing the furan (F), benzene ring (B) and benzo[c]thiophene (BT) groups into the conjugated bridge of D35 in proper order and adjusting the position of diketopyrrolopyrrole(DPP) unit and the incorporation of fluorine in the conjugated bridge of DB, respectively. We performed the quantum chemistry calculation to investigate the ground state and excited properties in a direct correlation with the spectra properties and abilities of losing or accepting electron for the original and designed molecules. Furthermore, the absorption spectra characteristics in consideration of the aggregation of dyes on the TiO(2) layer and intermolecular charge transfer rate of the dimers were calculated. The obtained results indicate that the larger intermolecular charge transfer rate leads to the poor photoelectrical properties of the dyes, and the designed dyes D35-3 and DB-2 would exhibit the best photoelectrical properties among the investigated dyes due to their lower energy gaps, widened absorption spectra and prominent charge transfer properties. Nature Publishing Group UK 2018-07-04 /pmc/articles/PMC6031644/ /pubmed/29973632 http://dx.doi.org/10.1038/s41598-018-28429-3 Text en © The Author(s) 2018 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Li, Yuanzuo Sun, Chaofan Song, Peng Ma, Fengcai Kungwan, Nawee Sun, Mengtao Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules |
title | Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules |
title_full | Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules |
title_fullStr | Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules |
title_full_unstemmed | Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules |
title_short | Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules |
title_sort | physical insight on mechanism of photoinduced charge transfer in multipolar photoactive molecules |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6031644/ https://www.ncbi.nlm.nih.gov/pubmed/29973632 http://dx.doi.org/10.1038/s41598-018-28429-3 |
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