Probing DNA photocleavage efficiencies of Ru(II) polypyridyl complexes: Theoretical calculation of redox potentials

Theoretical studies on DNA-photocleavage efficiencies of Ru(II) polypyridyl complexes 1-4 have been carried out using the density functional theory (DFT) method. First, the redox potentials of Ru(II) polypyridyl complex were computed using different functionals. Secondly, the redox potentials of complexes 1-4 in the excited state were accurately computed. Finally, the trend in DNA-photocleavage efficiencies (phi) of complexes 1-4, i.e., phi (4) > phi (3) > phi (2) > phi (1), were reasonably explained by the excited-state reduction potentials. In particular, the DNA-photocleavage efficiency of a new Ru(II) complex 4 was predicted. (c) 2013 Elsevier B.V. All rights reserved.