氧桥连四苯乙烯衍生物发光性质的理论研究

Theoretical Study on the Optical Emission Properties of Oxygen-Bridged Tetraphenylethylene Derivatives

基于第一性原理计算,我们研究了两种氧桥连四苯乙烯衍生物gem-2OTPE和cis-2OTPE的发光性质.我们发现,cis-2OTPE的发光量子效率比gem-2OTPE低.cis-2OTPE相比于gem-2OTPE更为扭曲的几何结构和更大的结构形变,分别减慢了辐射衰减过程和加快了无辐射衰减过程.研究结果可以为四苯乙烯类有机发光材料的分子设计提供理论依据.

We investigate the optical emission properties of two oxygen-bridged tetraphenylethylene derivatives,namely gem-2OTPE and cis-2OTPE,at first-principles level.It is found that the emission quantum efficiency of cis-2OTPE is lower than gem-2OTPE.Compared to gem-2OTPE,the more twisted geometric structure and greater structural deformation of cis-2OTPE,respectively slows down its radiative decay process and accelerates the non-radiative one.Our theoretical study provides strategy for the molecular design of organic light-emitting materials based on the tetraphenylethylene skeleton.