Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires

The vibrational spectra have been investigated for revealing the comprehensive structure of diferrocenyl-oligothienylene-vinylene complex, stimulated by the excellent experimental reports [group of Casado J. Am. Chem. Soc. 2012, 134, 12, 5675]. The IR and Raman spectra were simulated. It is found th...

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Detalles Bibliográficos
Autores principales: Xia, Lixin, Wang, Jing, Ma, Caiqing, Wu, Shiwei, Song, Peng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5069631/
https://www.ncbi.nlm.nih.gov/pubmed/27759107
http://dx.doi.org/10.1038/srep35726
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author Xia, Lixin
Wang, Jing
Ma, Caiqing
Wu, Shiwei
Song, Peng
author_facet Xia, Lixin
Wang, Jing
Ma, Caiqing
Wu, Shiwei
Song, Peng
author_sort Xia, Lixin
collection PubMed
description The vibrational spectra have been investigated for revealing the comprehensive structure of diferrocenyl-oligothienylene-vinylene complex, stimulated by the excellent experimental reports [group of Casado J. Am. Chem. Soc. 2012, 134, 12, 5675]. The IR and Raman spectra were simulated. It is found that the change of charge distribution and bond length are associated with the variation in the frequencies of specific vibration in infrared spectra for the neutral and radical oxidation states. The theoretical simulation of charge difference density indicate that charge transfer mechanism for neutral and dication states are significant different. The results can offer hints for the rational design of novel and interesting oligomer semiconductor.
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spelling pubmed-50696312016-10-26 Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires Xia, Lixin Wang, Jing Ma, Caiqing Wu, Shiwei Song, Peng Sci Rep Article The vibrational spectra have been investigated for revealing the comprehensive structure of diferrocenyl-oligothienylene-vinylene complex, stimulated by the excellent experimental reports [group of Casado J. Am. Chem. Soc. 2012, 134, 12, 5675]. The IR and Raman spectra were simulated. It is found that the change of charge distribution and bond length are associated with the variation in the frequencies of specific vibration in infrared spectra for the neutral and radical oxidation states. The theoretical simulation of charge difference density indicate that charge transfer mechanism for neutral and dication states are significant different. The results can offer hints for the rational design of novel and interesting oligomer semiconductor. Nature Publishing Group 2016-10-19 /pmc/articles/PMC5069631/ /pubmed/27759107 http://dx.doi.org/10.1038/srep35726 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Xia, Lixin
Wang, Jing
Ma, Caiqing
Wu, Shiwei
Song, Peng
Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires
title Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires
title_full Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires
title_fullStr Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires
title_full_unstemmed Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires
title_short Charge Distribution Dependent Spectral Analysis of the Oxidized Diferrocenyl-Oligothienylene-Vinylene Molecular Wires
title_sort charge distribution dependent spectral analysis of the oxidized diferrocenyl-oligothienylene-vinylene molecular wires
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5069631/
https://www.ncbi.nlm.nih.gov/pubmed/27759107
http://dx.doi.org/10.1038/srep35726
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