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

• The redox potentials of Ru(II) complexes were computed using different functionals.
• The excited-state redox potentials of complexes1-4 were computed accurately.
• The trend in DNA-photocleavage efficiencies of complexes 1–4 can be explained.
• A new Ru(II) complex 4 with very strong DNA-photocleavage ability was designed.

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 (φ) of complexes 1–4, i.e., φ (4) > φ (3) > φ (2) > φ (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.

The redox potentials of Ru(II) polypyridyl complexes were computed accurately by thermodynamic cycle method and the DNA-photocleavage efficiencies of complexes were reasonably explained.Figure optionsDownload as PowerPoint slide