DFT and TDDFT investigations on the ground and excited states for polynuclear platinum(II) complexes containing the rigid phenylacetylide ligand

摘要

We have studied the ground and excited states of the three dendritic polynuclear Pt(ll) complexes 1-[Cl(PH3)2PtC ident to C]-3,5-[HC ident to C]C6H3 (1),1,3-[CI(PH3)2PtC ident to C]2-5-[HC ident to C]C6H3 (2),and 1,3,5-[CI(PH3)2-PtC ident to C]3C6H3 (3),by using the B3LYP and UB3LYP methods,respectively.TDDFT approach with the PCM model was performed to predict the emission spectra properties of 1-3 in CH2Cl2 solution.We first predicted the excited-state geometries for the three complexes.With the change of the number of Pt(ll) atom,1-3 show the different geometry structures in both the ground and excited states;furthermore,the increase of the metal density from 1 to 3 results in the red shift of the lowest-energy emissions along the series.The luminescent properties of 1 are somewhat different from those of 2 and 3.The emission properties of 2 and 3 are richer than 1.Our conclusion can give a good support for designing the high efficient luminescent materials.