The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR). The charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicit...

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Autores principales: Chen, Xiangtao, Qiao, Wenhua, Miao, Wenjing, Zhang, Yangdong, Mu, Xijiao, Wang, Jingang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7048810/
https://www.ncbi.nlm.nih.gov/pubmed/32111955
http://dx.doi.org/10.1038/s41598-020-60757-1
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author Chen, Xiangtao
Qiao, Wenhua
Miao, Wenjing
Zhang, Yangdong
Mu, Xijiao
Wang, Jingang
author_facet Chen, Xiangtao
Qiao, Wenhua
Miao, Wenjing
Zhang, Yangdong
Mu, Xijiao
Wang, Jingang
author_sort Chen, Xiangtao
collection PubMed
description In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR). The charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicity and surface tension can significantly affect charge transfer by studying the solvation model parameters and charge transfer index. Finally, a method in which a solvent regulates charge transfer strength and migration length is proposed.
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spelling pubmed-70488102020-03-06 The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer Chen, Xiangtao Qiao, Wenhua Miao, Wenjing Zhang, Yangdong Mu, Xijiao Wang, Jingang Sci Rep Article In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR). The charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicity and surface tension can significantly affect charge transfer by studying the solvation model parameters and charge transfer index. Finally, a method in which a solvent regulates charge transfer strength and migration length is proposed. Nature Publishing Group UK 2020-02-28 /pmc/articles/PMC7048810/ /pubmed/32111955 http://dx.doi.org/10.1038/s41598-020-60757-1 Text en © The Author(s) 2020 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
Chen, Xiangtao
Qiao, Wenhua
Miao, Wenjing
Zhang, Yangdong
Mu, Xijiao
Wang, Jingang
The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
title The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
title_full The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
title_fullStr The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
title_full_unstemmed The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
title_short The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer
title_sort dependence of implicit solvent model parameters and electronic absorption spectra and photoinduced charge transfer
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7048810/
https://www.ncbi.nlm.nih.gov/pubmed/32111955
http://dx.doi.org/10.1038/s41598-020-60757-1
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