TD-DFT Studies on Electronic and Spectral Properties of Platinum（II） Complexes with Phenol and Pyridine Groups
TD-DFT Studies on Electronic and Spectral Properties of Platinum（II） Complexes with Phenol and Pyridine Groups作者机构：Institute of Functional Material Chemistry Faculty of Chemistry Northeast Normal University Changchun 130024 P. R. China
出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)
年 卷 期：2013年第29卷第2期
页 面：361-365页
核心收录：
学科分类：080903[工学-微电子学与固体电子学] 081704[工学-应用化学] 07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
主 题：Pt(II) complex Time-dependent density functional theory(TD-DFT) Optoelectronic property
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.
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