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采用DFT B3LYP方法,在Lanl2dz基组水平上对4种1,3-二(吡啶-2-基)苯及其衍生物的铂配合物分子结构进行全优化,然后用TD-DFT(B3LYP/Lanl2dz)计算其吸收光谱.结果表明:计算得到的1,3二吡啶苯及其衍生物的铂配合物的几何结构参数和吸收光谱与实验值相当接近,该方法可以准确预测此类化合物的电子光谱.该类化合物的电子跃迁都具有MM(X)L’LCT的特征,通过改变配体可以有效调节电子跃迁能级.
The DFT B3LYP method was used to optimize the molecular structure of the platinum complexes of 4 1,3-bis (pyridin-2-yl) benzene and its derivatives at the Lanl2dz group level. The molecular structures of the complexes were characterized by TD-DFT (B3LYP / Lan12dz ) Were calculated.The results showed that the geometrical parameters and absorption spectra of the 1,3-dipyridylbenzene and its derivatives were quite close to the experimental ones, which can accurately predict the electronic spectra of these compounds The electronic transitions of these compounds all have the characteristic of MM (X) L’LCT, which can effectively regulate the electronic transition level by changing the ligands.