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用密度泛函理论,对系列钌多吡啶配合物1-3的电子结构、DNA光裂解及光谱性质进行了研究.首先,计算了配合物1-3的氧化还原电势,根据配合物1-3激发态还原电势的大小,合理地解释了配合物1-3的DNA光裂解能力.其次,根据配合物1-3的电子结构性质,设计了具有较高激发态还原电势的配合物4,从理论上预测配合物4具有较强的光裂解能力.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了计算和模拟,计算得到的电子吸收光谱和实验结果吻合较好,实验上测得的较强吸收带从理论上被详细地解释,并研究了配合物的主配体对电子吸收光谱性质的影响.
The electronic structure, DNA photolysis and spectral properties of the series of ruthenium polypyridyl complexes 1-3 were studied by using density functional theory.Firstly, the redox potential of complex 1-3 was calculated, and the complex 1-3 The size of the excited state reduction potential explained the DNA photolytic ability of complex 1-3 reasonably.Secondly, based on the electronic structure of complex 1-3, the complex 4 with higher excited state reduction potential was designed. From In theory, the photolysis ability of complex 4 was predicted.Finally, the electron absorption spectra of complex 1-3 were calculated and simulated by TDDFT in aqueous solution, and the calculated electron absorption spectra agree well with the experimental results Well, the experimentally measured strong absorption band is theoretically explained in detail, and the influence of the ligand of the complex on the properties of the electron absorption spectrum is studied.