| 过渡金属Pt（Ⅱ）的芴炔配合物磷光性质的理论研究 |
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| 引用本文： | 李海姣,韩毅,肖岭梅.过渡金属Pt（Ⅱ）的芴炔配合物磷光性质的理论研究[J].首都师范大学学报(自然科学版),2014(2):36-40. |
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| 作者姓名： | 李海姣 韩毅 肖岭梅 |
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| 作者单位： | 首都师范大学化学系,北京100048 |
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| 摘 要： | 有机电致发光（Electroluminescence,简称EL）是光电领域的重要研究方向之一.本文采用密度泛函方法对Pt（Ⅱ）芴炔配合物（Pt-T（DPF））的激发态性质及磷光发射进行了全面的研究.首先,对配合物的基态（S0）、最低单重激发态（S1）和最低三重激发态（T1）的分子结构进行优化.计算结果显示S1态的结构是局域的,而S0和T1态的结构则是稍微离域的.其次,对于在模拟配合物Pt-T（DPF）的吸收和发射光谱时,我们应该考虑溶剂效应的影响.
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| 关 键 词： | 电致发光 Pt(Ⅱ)配合物 磷光发射 溶剂效应. |
Theoretical Studies on the Phosphorescence Emission Properties of the Metal Complex of Pt（Ⅱ） Containing Alkynylfluorene |
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| Institution: | Li Haijiao, Han Yi Xiao, Lingmei (Department of Chemistry, Capital Normal University, Beijing 100048) |
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| Abstract: | Electroluminescence（ simply,EL） is one of the most important research directions in the photovoltaic field. The excited state properties and the phosphorescent emission of the Pt（ II） complex containing alkynylfluorene fragment（ Pt-T（ DPF）） was fully investigated through density functional theory. Firstly,we optimized the structures of the ground state（ S0）,the lowest singlet excited state（ S1） and the lowest triplet exited state（ T1） for Pt-T（ DPF）. The results indicate that the structure of the lowest singlet excited state is localized,while those of S0 and T1are somewhat delocalized. Secondly,The solvent effect should be taken into account in the simulation of the absorption and emission spectra of Pt-T（ DPF）. |
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| Keywords: | electroluminescence the metal complex of Pt（II） the phosphorescent emission solvent effect |
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