title: Theoretical studies on DNA-photocleavage efficiencies of Ru(II) polypyridyl complexes.
abstract: Theoretical studies on the DNA-photocleavage efficiencies of Ru(II) polypyridyl complexes 1-4 have been carried out using density functional theory (DFT). First, an evaluation of the computational accuracy of the redox potentials for [Ru(bpy)(3)](2+) in the ground state and the excited state was tested by different computational methods. Secondly, the redox potentials of complexes 1-4 in the excited state were accurately computed. Finally, the trend in the DNA-photocleavage efficiencies (φ) of complexes 1-4, i.e., φ(4) > φ(3) > φ(2) > φ(1), were reasonably explained by the excited-state reduction potentials and the electron-transfer activation energies. In particular, the DNA-photocleavage efficiencies of two new Ru(II) complexes 3 and 4 were predicted.
authors.affiliation: College of Chemistry and Materials Science, Huaibei Normal University, Huaibei 235000, China. miaotifang@163.com
authors.forename: Ti-Fang
authors.initials: TF
authors.lastname: Miao
authors.forename: Shuang
authors.initials: S
authors.lastname: Li
authors.forename: Jin-Can
authors.initials: JC
authors.lastname: Chen
authors.forename: Na-Li
authors.initials: NL
authors.lastname: Wang
authors.forename: Kang-Cheng
authors.initials: KC
authors.lastname: Zheng
mesh_terms: D004247:DNA / Q000737:chemistry / Q000187:drug effects*; D053837:DNA Cleavage / Q000187:drug effects; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry / Q000494:pharmacology*; D010084:Oxidation-Reduction; D017319:Photosensitizing Agents / Q000737:chemistry / Q000494:pharmacology*; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D017319:Photosensitizing Agents; D011725:Pyridines; D012428:Ruthenium; D004247:DNA