title: 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.
authors.affiliation: INAC/SCIB/LAN (UMR-E n°3 CEA-UJF - FRE3200 CNRS), CEA-Grenoble, 17, rue des Martyrs, F-38054 Grenoble Cedex 9, France. christophe.morell@ujf-grenoble.fr
authors.forename: Christophe
authors.initials: C
authors.lastname: Morell
authors.forename: Vanessa
authors.initials: V
authors.lastname: Labet
authors.forename: Paul W
authors.initials: PW
authors.lastname: Ayers
authors.forename: Luigi
authors.initials: L
authors.lastname: Genovese
authors.forename: André
authors.initials: A
authors.lastname: Grand
authors.forename: Henry
authors.initials: H
authors.lastname: Chermette
mesh_terms: D004247:DNA / Q000737:chemistry; D004249:DNA Damage; D019281:Dimerization; D008956:Models, Chemical; D011743:Pyrimidines / Q000737:chemistry*
chemical_list: D011743:Pyrimidines; D004247:DNA