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Vibrational spectra of neutral and doped oligothiophenes and polythiophene

We have measured the infrared, Raman and inelastic neutron scattering (INS) spectra of a series of oligothiophenes (bithiophene, terthiophene, quarterthiophene, sexithiophene and octithiophene) and polythiophene, both pristine and after doping with iodine. The spectra of the pristine (i.e. neutral)...

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Autores principales: Parker, Stewart F., Trevelyan, Jessica E., Cavaye, Hamish
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923818/
https://www.ncbi.nlm.nih.gov/pubmed/36793304
http://dx.doi.org/10.1039/d2ra07625j
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author Parker, Stewart F.
Trevelyan, Jessica E.
Cavaye, Hamish
author_facet Parker, Stewart F.
Trevelyan, Jessica E.
Cavaye, Hamish
author_sort Parker, Stewart F.
collection PubMed
description We have measured the infrared, Raman and inelastic neutron scattering (INS) spectra of a series of oligothiophenes (bithiophene, terthiophene, quarterthiophene, sexithiophene and octithiophene) and polythiophene, both pristine and after doping with iodine. The spectra of the pristine (i.e. neutral) systems show a rapid convergence towards the spectrum of polythiophene, such that the spectra of sexithiophene and octithiophene are almost indistinguishable from that of polythiophene. The spectra, in combination with periodic density functional theory calculations, have also provided the first complete assignment of polythiophene. In contrast to the infrared and Raman spectra that show dramatic changes on doping, the INS spectra show only small changes. Isolated molecule DFT calculations show that the molecular structures are not greatly modified on doping and since the INS spectrum largely depends on the structure, this does not change much. In contrast, as shown by others, the electronic structure is greatly modified and this accounts for the major changes in the infrared and Raman spectra.
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spelling pubmed-99238182023-02-14 Vibrational spectra of neutral and doped oligothiophenes and polythiophene Parker, Stewart F. Trevelyan, Jessica E. Cavaye, Hamish RSC Adv Chemistry We have measured the infrared, Raman and inelastic neutron scattering (INS) spectra of a series of oligothiophenes (bithiophene, terthiophene, quarterthiophene, sexithiophene and octithiophene) and polythiophene, both pristine and after doping with iodine. The spectra of the pristine (i.e. neutral) systems show a rapid convergence towards the spectrum of polythiophene, such that the spectra of sexithiophene and octithiophene are almost indistinguishable from that of polythiophene. The spectra, in combination with periodic density functional theory calculations, have also provided the first complete assignment of polythiophene. In contrast to the infrared and Raman spectra that show dramatic changes on doping, the INS spectra show only small changes. Isolated molecule DFT calculations show that the molecular structures are not greatly modified on doping and since the INS spectrum largely depends on the structure, this does not change much. In contrast, as shown by others, the electronic structure is greatly modified and this accounts for the major changes in the infrared and Raman spectra. The Royal Society of Chemistry 2023-02-13 /pmc/articles/PMC9923818/ /pubmed/36793304 http://dx.doi.org/10.1039/d2ra07625j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Parker, Stewart F.
Trevelyan, Jessica E.
Cavaye, Hamish
Vibrational spectra of neutral and doped oligothiophenes and polythiophene
title Vibrational spectra of neutral and doped oligothiophenes and polythiophene
title_full Vibrational spectra of neutral and doped oligothiophenes and polythiophene
title_fullStr Vibrational spectra of neutral and doped oligothiophenes and polythiophene
title_full_unstemmed Vibrational spectra of neutral and doped oligothiophenes and polythiophene
title_short Vibrational spectra of neutral and doped oligothiophenes and polythiophene
title_sort vibrational spectra of neutral and doped oligothiophenes and polythiophene
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923818/
https://www.ncbi.nlm.nih.gov/pubmed/36793304
http://dx.doi.org/10.1039/d2ra07625j
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