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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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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. |
format | Online Article Text |
id | pubmed-9654243 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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