功能性钌配合物[Ru(phen)_2(mdpz)]^(2+)的电子吸收光谱研究

Studies on Electronic Absorption Spectroscopy of A Functionalized Ruthenium(Ⅱ) Complex [Ru(phen)_2( mdpz)]^(2+)

运用含时密度泛函(TDDFT)方法,对功能性钌配合物[Ru(phen)2(mdpz)]2+的UV-Vis光谱进行计算和理论解释。计算结果表明在乙氰溶液环境下的计算结果与实验结果符合较好。并且,乙氰溶液条件下计算的UV-Vis光谱的结果能较好的指认该配合物实验光谱的1MLCT和1LLCT性质。

The UV-Vis spectral of a functionalized ruthenium（II） complex [Ru（phen） 2（mdpz） ]2＋ was computed and theoretical explained by using TDDFT method.The computational results showed that better results in agreement with the experiments can be obtained for this kind of Ru（II） complex in CH3CN solution.Moreover,the computational results in CH3CN solution can all confirm the experimental electronic absorption spectroscopy belonging to 1MLCT and 1LLCT for the ruthenium（II） complex.