Ru(Ⅱ)多吡啶配合物DNA光裂解性质的密度泛函研究
DFT Studies on DNA-photocleavage Properties of Ru(Ⅱ) Polypyridyl Complexes

用密度泛函理论，对钌多吡啶配合物1-4的DNA光裂解性质进行了研究。首先，用不同的密度泛函方法计算了配合物1-4的氧化还原电势，并对激发态配合物1-4的氧化还原电势进行了准确计算，根据激发态配合物1-4还原电势的大小，合理地解释了配合物1-4的DNA光裂解效率，即(4)>(3)>(2)>(1)。最后，并根据配合物结构的特点，解释了不同的配体对激发态还原电势的影响。
Theoretical studies on DNA photocleavage properties of Ru(II) polypyridyl complexes 1？C4 have been carried out using the density functional theory (DFT) method. First, the redox potentials of Ru(II) polypyridyl complexes were computed using different functionals. Secondly, the redox potentials of complexes 1 4 in the excited state were accurately computed. Moreover, the trend in DNA photocleavage efficiencies of complexes 1-4, i.e., (4)>(3)>(2)>(1), were reasonably explained by the excited state reduction potentials. Finally, according to thestructure characteristics of complexes, the effects of different ligands on the excited state reduction potentials of complexes were also explained.