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Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases

In this paper, we extend the previously described general model for charge transfer reactions, introducing specific changes to treat the hopping between energy minima of the electronic ground state (i.e., transitions between the corresponding vibrational ground states). We applied the theoretical–co...

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Detalles Bibliográficos
Autores principales: Nardi, Alessandro Nicola, D’Abramo, Marco, Amadei, Andrea
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9654243/
https://www.ncbi.nlm.nih.gov/pubmed/36364237
http://dx.doi.org/10.3390/molecules27217408
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author Nardi, Alessandro Nicola
D’Abramo, Marco
Amadei, Andrea
author_facet Nardi, Alessandro Nicola
D’Abramo, Marco
Amadei, Andrea
author_sort Nardi, Alessandro Nicola
collection PubMed
description In this paper, we extend the previously described general model for charge transfer reactions, introducing specific changes to treat the hopping between energy minima of the electronic ground state (i.e., transitions between the corresponding vibrational ground states). We applied the theoretical–computational model to the charge transfer reactions in DNA molecules which still represent a challenge for a rational full understanding of their mechanism. Results show that the presented model can provide a valid, relatively simple, approach to quantitatively study such reactions shedding light on several important aspects of the reaction mechanism.
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spelling pubmed-96542432022-11-15 Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases Nardi, Alessandro Nicola D’Abramo, Marco Amadei, Andrea Molecules Article In this paper, we extend the previously described general model for charge transfer reactions, introducing specific changes to treat the hopping between energy minima of the electronic ground state (i.e., transitions between the corresponding vibrational ground states). We applied the theoretical–computational model to the charge transfer reactions in DNA molecules which still represent a challenge for a rational full understanding of their mechanism. Results show that the presented model can provide a valid, relatively simple, approach to quantitatively study such reactions shedding light on several important aspects of the reaction mechanism. MDPI 2022-11-01 /pmc/articles/PMC9654243/ /pubmed/36364237 http://dx.doi.org/10.3390/molecules27217408 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Nardi, Alessandro Nicola
D’Abramo, Marco
Amadei, Andrea
Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
title Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
title_full Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
title_fullStr Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
title_full_unstemmed Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
title_short Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases
title_sort modeling charge transfer reactions by hopping between electronic ground state minima: application to hole transfer between dna bases
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9654243/
https://www.ncbi.nlm.nih.gov/pubmed/36364237
http://dx.doi.org/10.3390/molecules27217408
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