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磷光配合物（L）Re（CO）₃Cl（L=α,α-diamine）的电化学性质和电子能级

Electrochemical Properties and Electronic Energy Level of Phosphorescent Complexes （L）Re（CO）₃Cl（L=α,α-diamine）

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【Author】 LI Mao1, ZHANG Ming1, ZENG Ming1, ZHANG Wu1, YANG Bing1, MA Yu-Guang 1*,LI Ye-Zhi1, YANG Li2, FENG Ji-Kang2(1. Key Lab for Supramolecular Structure and Materials of Ministry of Education, Jilin University; 2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China)

【机构】吉林大学超分子结构与材料教育部重点实验室；吉林大学理论化学研究所；吉林大学理论化学研究所长春130023；长春130023；长春130023；

【摘要】通过循环伏安法对磷光发光材料 (L) Re(CO) 3Cl(L=α,α-diamine)系列配合物的电化学性质进行了研究 .结合电子吸收、荧光光谱和量子化学计算确定了其能级结构 ,考察了二胺配体的取代基修饰对能级结构影响的规律 .(L ) Re(CO) 3Cl系列配合物表现为单一的氧化 (正电位方向 )和多步还原 (负电位方向 )过程 ,分别反映了 Re— Cl的杂化轨道组成的 HOMO能级和二胺配体的 π* 轨道组成的 LUMO能级的结构 .与光谱数据比较发现 ,(L) Re(CO) 3Cl配合物电化学数据主要反映的是三重态电子能级结构 .更多还原

【Abstract】 The electrochemical properties, the energy level and the band gap of a series of phosphorescent Re（I） complexes, （L）Re（CO）₃Cl（L=α,α-diamine） were studied by using cyclic voltammetry（CV） together with the UV-Vis absorption spectra, photoluminescence spectra and the self-consistent B3LYP quantum chemical calculation methods. Based on the results, the energy level of （L）Re（CO）₃Cl were obtained and the influencing rule of ligands was also drawn. （L）Re（CO）₃Cl complexes have a single oxidation peak and many reduction peaks. These peaks reflect the HOMO and LUMO energy level of \{（L）Re（CO）\}₃Cl complexes, which were made up of Re—Cl hybrid orbital and π* orbital of diamine ligands, respectively. Compared with the results from the spectra, the band gap results of （L）Re（CO）₃Cl complexes calculated from CV mainly correspond to the triplet energy level.更多还原