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Theoretical studies on DNA-photocleavage mechanisms and abilities of chiral Ru(II) polypyridyl complexes have been carried out using the density functional theory (DFT) method. The stable DNA-docking models of chiral Ru(II) polypyridyl complexes were obtained using the docking and DFT methods. Based on the obtained DNA-docking models, the DNA-binding energies of chiral Ru(II) complexes were computed...
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...
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