TD-DFT Studies on Electronic and Spectral Properties of Platinum（II） Complexes with Phenol and Pyridine Groups  

作　　者：ZHAO Shan-shan SHI Li-li SU Zhong-min GENG Yun ZHAO Liang 

机构地区：[1]Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

出　　处：《Chemical Research in Chinese Universities》2013年第2期361-365,共5页高等学校化学研究（英文版）

摘　　要：The molecular structures of the ground and the lowest triplet states for a series of Pt（ll） complexes PtLCl（l）[L=6-（2-hydroxyphenyl）-2,2＇-bipyridine], Pt（pp）2[pp=2-（2-hydroxyphenyl）pyridine]（2）, PtbpyClz（bpy=2,2＇- bipyridine）（3）, and the free tridentate L ligand（4） were optimized by the density functional theory B3LYP and UB3LYP methods, respectively. On the basis of optimized geometries, the spectral properties were investigated with time-dependent density functional theory（TD-DFT）. In comparison with those of complexes 2 and 3, the more rigid structure of complex 1 together with its low rate of the radiationless decay via nonemissive d-d state leads to higher photoluminescence quantum efficiency. And the phosphorescence quantum efficiency of complex 1 can be easily controlled by modifying auxiliary ligands. The introduction of fluorine ligand into complexes can effectively increase the radiation transition rate and decrease the radiationless d-d transition rate, and as a result, a novel complex PtLF（5） might be a good phosphorescent material suitable for organic electronic devices.The molecular structures of the ground and the lowest triplet states for a series of Pt（ll） complexes PtLCl（l）[L=6-（2-hydroxyphenyl）-2,2＇-bipyridine], Pt（pp）2[pp=2-（2-hydroxyphenyl）pyridine]（2）, PtbpyClz（bpy=2,2＇- bipyridine）（3）, and the free tridentate L ligand（4） were optimized by the density functional theory B3LYP and UB3LYP methods, respectively. On the basis of optimized geometries, the spectral properties were investigated with time-dependent density functional theory（TD-DFT）. In comparison with those of complexes 2 and 3, the more rigid structure of complex 1 together with its low rate of the radiationless decay via nonemissive d-d state leads to higher photoluminescence quantum efficiency. And the phosphorescence quantum efficiency of complex 1 can be easily controlled by modifying auxiliary ligands. The introduction of fluorine ligand into complexes can effectively increase the radiation transition rate and decrease the radiationless d-d transition rate, and as a result, a novel complex PtLF（5） might be a good phosphorescent material suitable for organic electronic devices.

关 键 词：Pt（II） complex Time-dependent density functional theory（TD-DFT） Optoelectronic property 

分 类 号：O641[理学—物理化学] TN6[理学—化学]