咔唑-苯酮类磷光分子的光物理机理、动力学过程及分子设计研究

有机长磷光材料具有长寿命、丰富的激发态性质、光-能转换等特点，在发光、节能、信息等领域有广泛的应用。目前，关于长磷光材料内在机理和分子设计的理论研究还存在一些问题需要解决。申请人拟采取单体分子→复合分子→聚合物的方案来研究咔唑-苯酮类磷光分子的光物理机理和动力学过程。主要内容包括以下几个方面：研究咔唑类（供电子体）和苯酮类（受电子体）单体分子系列组合对复合分子的轨道、单-三重态能差和分子内电荷转移的影响；模拟复合分子及其聚合物的磷光寿命、磷光量子产率、系间窜越速率等参数，分析分子间聚合作用对其磷光特性的影响；总结分子磷光寿命及其量子产率与供/受电子体系列组合诱导的内在因素（轨道特性、能差等）和外在因素（分子间氢键、卤键等诱导的聚合作用）对分子磷光性质影响的经验关系；根据经验关系设计并指导合成具有良好磷光性能的咔唑-苯酮类磷光分子。本项目的实施将显著提高长磷光材料的分子设计效率。

Organic long phosphorescent materials have long lifetime, abundant excited-state properties and light-to-energy conversion properties, which are widely used in the fields of illumination, energy saving, and information. At present, there are still some problems to be solved in the theoretical study of the intrinsic mechanism and molecular design of long phosphorescent materials. The applicant intends to study the photophysical mechanism and dynamics of carbazole-benzophenone phosphorescent molecules by means of monomer molecule→complex molecule→polymer. The main contents include the following aspects: The combined effects of a series of carbazole (electron-donor) and benzophenone (electron-accptor) monomers on the orbital, single-triplet energy difference and intramolecular charge transfer of their complex molecules; The phosphorescence lifetime, phosphorescence quantum yield, inter-system crossing rate and other parameters of composited molecules and their polymers will be calculated, and then analyzing the influence of intermolecular polymerization on their phosphorescence characteristics simulate; The empirical relationship of molecular phosphorescence lifetime and its quantum yield with the intrinsic factors (orbital characteristics, energy difference, etc.) induced by the combination of electron donor/electron-acceptor monomers and the external factors (polymerization induced by intermolecular hydrogen bonds, halogen bonds) will be summarized; The carbazole-benzophenone phosphorescent molecules with outstanding phosphorescence properties will be designed and be synthesized based on the empirical relationship. The implementation of this project will bring insight into the, and has important practical significance in improving the molecular design efficiency of long phosphorescent materials.