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在B3LYP/LANL2DZ水平上优化了[(trpy)(pic)RuCl](pic是皮考林离子;trpy为2,2’,2“-联三吡啶)顺反两种异构体的结构,并用含时密度泛函方法(TD-DFT)计算了它们在乙腈溶液中的吸收光谱.计算表明它们在可见光区都有较强的宽吸收带,它们在可见光区吸收峰的位置分别为510.2和383.2,522.5和398.4nm处,计算和实验结果在吸收峰的位置和相对强度上都是非常吻合的.两种异构体的最低能量吸收带都具有MLCT/ILCT/LLCT性质,在它们的配体上引入-COOH等极性基团则可能用于太阳光伏电池的光敏化剂.
The structure of cis and trans isomers of [(trpy) (pic) RuCl] (pic is picolin ion and trpy is 2,2 ’, 2 ”-bipyridine) was optimized at B3LYP / LANL2DZ level, Their absorption spectra in acetonitrile solution were calculated by time-dependent density functional theory (TD-DFT). The calculated results showed that they all have strong absorption bands in the visible region and their absorption peaks in the visible region are 510.2 and 383.2, 522.5 and 398.4 nm, the calculated and experimental results are in good agreement with the position and relative intensity of the absorption peak.The lowest energy absorption bands of both isomers have the MLCT / ILCT / LLCT properties, The introduction of -COOH and other polar groups may be used for solar photovoltaic cell photosensitizer.