中国石油大学学报（自然科学版）2025，Vol.49Issue(3)：232-240,9.DOI:10.3969/j.issn.1673-5005.2025.03.025
含S^S型配体的Pt(Ⅱ)配合物二聚体的磷光性质
Phosphorescence properties of Pt(Ⅱ)complex dimers with S^S type ligands
摘要
Abstract
On the basis of the density functional theory(DFT)and time-dependent density functional theory(TDDFT),the phosphorescence emission mechanisms of eight Pt(Ⅱ)complexe dimers with S^S type ligands were investigated to reveal the intrinsic relationship between the photophysical properties and structures,and the mechanism of the aggregation-induced e-mission(AIE)was explored qualitatively as well.It is found that the natures of the phosphorescence emissions of complexes 1,2,and 3 are 3 ILCT/3 MLCT/3 LLCT and the nature of the phosphorescence emission of complex 4 is 3 ILCT/3 MLCT,which are mainly 3 ILCT.These complexes are not emissive in the dichrolomethane solution due to the large radiationless de-cay constant caused by the rotation of phenyl rings in the Stpip ligand,which is restricted by the aggregation of complexes.The main reasons for complex 3 having the largest quantum yield are that it has the largest 3 MLCT component and the smal-lest singlet-triplet splitting energy ΔEST.The computational results imply that a moderate degree of conjugation extension,stable π-π stacking,and effective restriction of intermolecular rotation help to produce large quantum yield.关键词
有机发光二极管/密度泛函理论/过渡金属配合物/磷光/聚集诱导发光Key words
OLEDs/density functional theory(DFT)/transition metal complexes/phosphorescence/aggregation-induced e-mission(AIE)分类
化学化工引用本文复制引用
周艳,栾雪垠,乔立歌,张玉贞..含S^S型配体的Pt(Ⅱ)配合物二聚体的磷光性质[J].中国石油大学学报（自然科学版）,2025,49(3):232-240,9.基金项目
国家自然科学基金地区项目(22165002) （22165002）
