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.

Nicola Nardi, A., D'Abramo, M., Amadei, A. (2022). Modeling charge transfer reactions by hopping between electronic ground state minima: application to hole transfer between DNA bases. MOLECULES, 27(21) [10.3390/molecules27217408].

Modeling charge transfer reactions by hopping between electronic ground state minima: application to hole transfer between DNA bases

andrea amadei
2022-01-01

Abstract

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.
2022
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
DNA
charge transfer
theoretical–computational chemistry
Nicola Nardi, A., D'Abramo, M., Amadei, A. (2022). Modeling charge transfer reactions by hopping between electronic ground state minima: application to hole transfer between DNA bases. MOLECULES, 27(21) [10.3390/molecules27217408].
Nicola Nardi, A; D'Abramo, M; Amadei, A
Articolo su rivista
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/313554
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