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Coupling of photoactive transition metal complexes to a functional polymer matrix

Conductive polymers represent a promising alternative to semiconducting oxide electrodes typically used in dye‐sensitized cathodes as they more easily allow a tuning of the physicochemical properties. This can then also be very beneficial for using them in light‐driven catalysis. In this computation...

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Autores principales: Putra, Miftahussurur Hamidi, Seidenath, Sebastian, Kupfer, Stephan, Gräfe, Stefanie, Groß, Axel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9299502/
https://www.ncbi.nlm.nih.gov/pubmed/34761834
http://dx.doi.org/10.1002/chem.202102776
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author Putra, Miftahussurur Hamidi
Seidenath, Sebastian
Kupfer, Stephan
Gräfe, Stefanie
Groß, Axel
author_facet Putra, Miftahussurur Hamidi
Seidenath, Sebastian
Kupfer, Stephan
Gräfe, Stefanie
Groß, Axel
author_sort Putra, Miftahussurur Hamidi
collection PubMed
description Conductive polymers represent a promising alternative to semiconducting oxide electrodes typically used in dye‐sensitized cathodes as they more easily allow a tuning of the physicochemical properties. This can then also be very beneficial for using them in light‐driven catalysis. In this computational study, we address the coupling of Ru‐based photosensitizers to a polymer matrix by combining two different first‐principles electronic structure approaches. We use a periodic density functional theory code to properly account for the delocalized nature of the electronic states in the polymer. These ground state investigations are complemented by time‐dependent density functional theory simulations to assess the Franck‐Condon photophysics of the present photoactive hybrid material based on a molecular model system. Our results are consistent with recent experimental observations and allow to elucidate the light‐driven redox chemical processes – eventually leading to charge separation – in the present functional hybrid systems with potential application as photocathode materials.
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spelling pubmed-92995022022-07-21 Coupling of photoactive transition metal complexes to a functional polymer matrix Putra, Miftahussurur Hamidi Seidenath, Sebastian Kupfer, Stephan Gräfe, Stefanie Groß, Axel Chemistry Full Papers Conductive polymers represent a promising alternative to semiconducting oxide electrodes typically used in dye‐sensitized cathodes as they more easily allow a tuning of the physicochemical properties. This can then also be very beneficial for using them in light‐driven catalysis. In this computational study, we address the coupling of Ru‐based photosensitizers to a polymer matrix by combining two different first‐principles electronic structure approaches. We use a periodic density functional theory code to properly account for the delocalized nature of the electronic states in the polymer. These ground state investigations are complemented by time‐dependent density functional theory simulations to assess the Franck‐Condon photophysics of the present photoactive hybrid material based on a molecular model system. Our results are consistent with recent experimental observations and allow to elucidate the light‐driven redox chemical processes – eventually leading to charge separation – in the present functional hybrid systems with potential application as photocathode materials. John Wiley and Sons Inc. 2021-11-24 2021-12-06 /pmc/articles/PMC9299502/ /pubmed/34761834 http://dx.doi.org/10.1002/chem.202102776 Text en © 2021 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc/4.0/ (https://creativecommons.org/licenses/by-nc/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited and is not used for commercial purposes.
spellingShingle Full Papers
Putra, Miftahussurur Hamidi
Seidenath, Sebastian
Kupfer, Stephan
Gräfe, Stefanie
Groß, Axel
Coupling of photoactive transition metal complexes to a functional polymer matrix
title Coupling of photoactive transition metal complexes to a functional polymer matrix
title_full Coupling of photoactive transition metal complexes to a functional polymer matrix
title_fullStr Coupling of photoactive transition metal complexes to a functional polymer matrix
title_full_unstemmed Coupling of photoactive transition metal complexes to a functional polymer matrix
title_short Coupling of photoactive transition metal complexes to a functional polymer matrix
title_sort coupling of photoactive transition metal complexes to a functional polymer matrix
topic Full Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9299502/
https://www.ncbi.nlm.nih.gov/pubmed/34761834
http://dx.doi.org/10.1002/chem.202102776
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