CAJ | 학술논문

用密度泛函理论，在B3LYP/LanL2DZ水平上，对系列钌多吡啶配合物的电子结构和DNA键合倾向进行研究，分析这些配合物的电子结构性质，合理地解释这三个配合物与DNA键合倾向性质。另外，用TDDFT方法，对三个配合物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，并研究配合物的主配体对电子吸收光谱的影响。
용밀도범함이론，재B3LYP/LanL2DZ수평상，대계렬조다필정배합물적전자결구화DNA건합경향진행연구，분석저사배합물적전자결구성질，합리지해석저삼개배합물여DNA건합경향성질。령외，용TDDFT방법，대삼개배합물적전자흡수광보진행계산화모의，계산득도적전자흡수광보화실험결과문합교호，병연구배합물적주배체대전자흡수광보적영향。
Studies on the electronic structures and trend in DNA-binding affinities of a series of Ru(II)com-plexes have been carried out,using the density functional theory (DFT) at the B3LYP/LanL2DZ level. The electronic structures of these Ru(II)complexes were analyzed,and the trend in the DNA-binding constants (Kb)was reasonably explained. In addition,the electronic absorption spectra of these complexes were calcu-lated and simulated using the time dependent DFT (TDDFT). The calculated absorption spectra of these Ru(II)complexes are in good agreement with experimental results,and the effect of main ligands of complex-es on the absorption spectra was also investigated.