Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

Abstract : Exploiting the locality of the chemical potential of an excited state when it is evaluated using the ground state Density Functional Theory (DFT), a new local descriptor for excited states has been proposed (J. Chem. Theory Comput.2009, 5, 2274). This index is based on the assumption that the relaxation of the electronic density toward that of the ground state drives the chemical reactivity of excited states. The sign of the descriptor characterizes the electrophilic or nucleophilic behavior of atomic regions. Through an exact excited state DFT formalism provided by Gross, Oliveira, and Kohn, a mathematical argument is given for this descriptor only for the first excited state. It is afterward used to rationalize the occurrence and the regioselectivity of some DNA lesions based on the [2 + 2] cycloaddition between two adjacent bases.
Type de document :
Article dans une revue
Journal of Physical Chemistry A, American Chemical Society, 2011, 115 (27), pp.8032-8040. 〈10.1021/jp202839u〉
Liste complète des métadonnées

https://hal.archives-ouvertes.fr/hal-00877379
Contributeur : Agnès Bussy <>
Soumis le : lundi 28 octobre 2013 - 13:35:57
Dernière modification le : jeudi 22 novembre 2018 - 14:53:32

Identifiants

Citation

Christophe Morell, Vanessa Labet, Paul W Ayers, Luigi Genovese, André Grand, et al.. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).. Journal of Physical Chemistry A, American Chemical Society, 2011, 115 (27), pp.8032-8040. 〈10.1021/jp202839u〉. 〈hal-00877379〉

Partager

Métriques

Consultations de la notice

203