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用密度泛函理论,对钌多吡啶配合物1-3的DNA键合及光谱性质进行理论研究.首先,用密度泛函和分子对接方法,获得了配合物1-3和DNA对接的稳定构型,以此构型为基础,计算配合物与DNA之间的相互作用能,合理地解释配合物1-3与DNA键合能力.最后,用TDDFT方法,在水溶液中对配合物1-3的电子吸收光谱进行计算和模拟,计算得到的电子吸收光谱和实验结果吻合较好,实验测得的较强吸收带从理论上被详细地解释,并研究了配合物的辅助配体对电子吸收光谱性质的影响.
The density functional theory (DFT) was used to study the DNA bonding and spectroscopic properties of ruthenium polypyridyl complexes 1-3. First, the docking structures of complexes 1-3 and DNA were obtained by density functional and molecular docking Based on this configuration, the interaction energies between the complexes and DNA were calculated to reasonably explain the binding ability between complexes 1-3 and DNA.Finally, the complexes 1-3 with TDDFT Electron absorption spectra were calculated and simulated. The calculated electron absorption spectra agree well with the experimental results. The strong absorption bands measured in the experiment are explained in detail in theory. The effects of the accessory ligands on electron absorption The influence of spectral properties.