有机发光二极管光、电致发光机理的理论研究

The multiconfigurational perturbation theory, together with comprehensive theoretical model of Dexter and F?rster energy transfer, will be used to explore the mechanisms of Photo- and electroluminescence of compounds containing transition-metal, and novel excited-state intramolecular proton transfer (ESIPT) materials. The following issues will be investigated in this proposal. (1) The nature of excited states that are involved in the luminescent process of OLED will be revealed on the basis of computationally emissive wavelength of fluorescence and phosphorescence as well as the relationship between emissive wavelength and structural geometry. (2) The mechanistic details of photophysic decay of OLED will be investigated to search for the effective approach of avoiding radiationless decay channels. (3) By using accurate results of electronic structure calculations, the model of F?rste and Dexter energy transfer will be modified in the theoretical frame of Fermi's golden rule to calculate the rate of energy transfer induced by dipole-dipole interaction and electron exchange. This will help to understand how luminescent mechanisms are regulated by energy transfer and how energy transfer is achieved among the different excited states in white OLED systems. (4) The operational mechanisms of WOLED based on ESIPT materials will be elucidated including fast excited state proton transfer and reverse proton transfer in the ground state as well as the relaxation paths and the rate calculation of fluorescence emission from two isomers. (5) The molecular design strategies will be proposed in collaboration with experimental groups.

本项目旨在发展和应用多组态微扰理论，并结能量传递数值模拟，探讨由过渡金属有机配合物构成的OLED和能够发生激发态质子迁移(ESIPT)材料的光、电致发光机理。 将重点研究以下内容：（1）揭示具有光谱活性的过渡金属配合物激发态的特征，并准确计算荧光、磷光的波长，阐明其波长对金属中心和配体结构的依赖关系；（2）探索OLED分子材料发光的动态物理过程，寻求避免非辐射弛豫的有效途径；（3）改进F?rster和Dexter能量传递理论模型，在费米黄金规则的理论框架内实现以偶极相互作用和电子交换为核心能量传递的计算方案，探讨能量传递实现方式，探索白色OLED材料电、光致发光机理；（4）研究基于ESIPT白色OLED材料的快速激发态质子迁移、基态质子回迁以及两种异构体发射荧光机制和速率计算；（5）紧密结合实验，为以"理性预测"为基础的分子设计提供有价值的思路和方案。

本项目发展和应用多组态微扰理论，并结能量传递数值模拟，探讨了由过渡金属有机配合物构成的OLED和能够发生激发态质子迁移(ESIPT)材料的光、电致发光机理。 （1）揭示了具有光谱活性的过渡金属配合物激发态的特征，并准确计算荧光、磷光的波长，阐明其波长对金属中心和配体结构的依赖关系；（2）探索了OLED分子材料发光的动态物理过程，寻求避免非辐射弛豫的有效途径；（3）改进了Förster和Dexter能量传递理论模型，在费米黄金规则的理论框架内实现以偶极相互作用和电子交换为核心能量传递的计算方案，探索了能量传递实现方式和白色OLED材料电、光致发光机理；（4）研究了基于ESIPT白色OLED材料的快速激发态质子迁移、基态质子回迁以及两种异构体发射荧光机制及效率。

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