高等学校化学学报

高等学校化学学报

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配合物[N,N'-二(亚水杨基)-1,2-乙二胺]Pt(Ⅱ)光谱性质的理论研究

周欣1, 孟烜宇1, 李明霞2, 潘清江2, 张红星1   

    1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 黑龙江大学化学化工与材料学院, 哈尔滨 150080
  • 收稿日期:2007-02-09 修回日期:1900-01-01 出版日期:2008-06-10 发布日期:2008-06-10
  • 通讯作者: 张红星

Theoretical Studies on the Spectroscopic Properties of N,N'-Bis(salicylidene)-1,2-ethylenediaminePt(Ⅱ) Complexes

ZHOU Xin1, MENG Xuan-Yu1, LI Ming-Xia2, PAN Qing-Jiang2, ZHANG Hong-Xing1*   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. School of Chemistry and Material Science, Heilongjiang University, Haerbin 150080, China
  • Received:2007-02-09 Revised:1900-01-01 Online:2008-06-10 Published:2008-06-10
  • Contact: ZHANG Hong-Xing

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摘要： 化合物[N,N'-二(亚水杨基)-1,2-乙二胺]Pt(Ⅱ)(1)在OLED材料上具有很大的应用潜力, 我们利用密度泛函(DFT/Lanl2dz)方法计算了它的电子结构和光谱性质. 计算结果与实验值符合得很好. 计算结果表明, 该化合物最低能吸收和三态磷光发射均来自于[L(Phenoxide lone pair)→π*(imine)](LLCT: ligand-to-ligand charge transfer)和[Pt(5d)→π*(Schiff base)](MLCT: metal-to-ligand charge transfer)的混合电荷跃迁. 另外, 计算得到了该配合物在气态中的激发态几何结构. 通过在不同的溶液中计算吸收和发射光谱, 发现该化合物没有明显的溶剂化显色效应, 说明溶液极性对光谱的影响不大.

关键词: 发光Pt(Ⅱ)配合物, 电荷转移, 激发态, 从头算, 密度泛函理论

Abstract: The electronic structures and spectroscopic properties of N,N'-bis(salicylidene)-1,2-ethylene-diamine(H2salen)Pt(Ⅱ) complexes were calculated with the DFT/Lanl2dz method owing to its potential application on the OLEDs. The calculation results were comparable with the experimental ones and can be used to predict some experimental phenomena. The calculation reveals that both the lowest-energy absorption and triplet phosphorescence arise from the mixed transitions of [L(Phenoxide lone pair)→π*(imine)](LLCT) and [Pt(5d)→π*(Schiff base)](MLCT). Furthermore, our calculations determined the triplet-excited geometrical structure for the complex, providing a straightforward view for experiment. No obvious solvatochromic effect was observed in the absorption and emission spectra in our calculation, indicating that the spectra wave-lengths are independent of the solvent polarity.

Key words: Luminescent Pt(Ⅱ) complex, Charge transfer, Excited state, Ab initio calculations, Density functional theory(DTT)

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