title: Ligand selection in Ru(II) complexes for direct one-electron photooxidation of guanine: a combined computational and experimental study.
abstract: Making the right ligand selection: DFT calculations of Gibbs energies for the one-electron photooxidation of guanine by six Ru(II)-polypyridine complexes are reported. The theoretical predictions are compared with new EPR spectra. Our theoretical calculations confirm the experimental observations that the direct photooxidation of guanine by [Ru(bpz)(3)](2+), [Ru(tap)(3)](2+), and [Ru(bpz)(2)(dppz)](2+) is thermodynamically favorable, but is unfavorable with [Ru(bpy)(3)](2+), [Ru(phen)(3)](2+), and [Ru(bpy)(2)(dppz)](2+) (see figure).
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse, 118 route de Narbonne, 31062 Toulouse, France.
authors.forename: Martial
authors.initials: M
authors.lastname: Boggio-Pasqua
authors.forename: Patricia
authors.initials: P
authors.lastname: Vicendo
authors.forename: Mohamed
authors.initials: M
authors.lastname: Oubal
authors.forename: Fabienne
authors.initials: F
authors.lastname: Alary
authors.forename: Jean-Louis
authors.initials: JL
authors.lastname: Heully
mesh_terms: D006147:Guanine / Q000737:chemistry*; D008024:Ligands; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D010084:Oxidation-Reduction; D010777:Photochemistry; D012428:Ruthenium / Q000737:chemistry*
chemical_list: D008024:Ligands; D009942:Organometallic Compounds; D006147:Guanine; D012428:Ruthenium