Full geometry optimizations of two polypyridyl complexes have been carried out in vacuum and in aqueous solution using the density functional theory (DFT ) .The results show that the optimized geometric structures in aqueous solution are in considerable agreement with the experimental results .On the basis of the DFT optimized ground geometry in aqueous solu-tion ,the two Co(III) polypyridyl complexes were docked with DNA base pairs using docking software Dock 6 .0 .The interaction sites on DNA of these complexes were deeply studied based on the whole DNA-complex model and the trend in DNA-binding affinities ,i. e. , Kb(1)>Kb(2) ,was reasonably explained .%采用密度泛函理论，在真空和溶液中对两个钴多吡啶配合物的几何结构进行了优化，结果表明在溶液中优化的几何结构和实验结果吻合较好．以在溶液中优化的几何结构为基础，运用对接软件 Dock 6．0，把这两个钴（III）多吡啶配合物对接到 DNA 碱基对中，从总体模型上，研究钴（III）多吡啶配合物与 DNA 碱基对作用的部位，并详细解释了配合物1与 DNA 键合常数大于配合物2的原因．
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