Design of red organic emitting molecules with characteristic of thermally activated delayed fluorescence (TADF) remains a great challenge. Here, electronic and optical properties of a series of multi-branched TADF molecules have been investigated based on the newly-proposed optimal Hartree–Fock percentage method. Results show that, though enlarging the delocalization of HOMO and LUMO, the emission wavelength is redshift. The designed red TADF molecule possesses smaller reorganization energy than these for reported molecules. This indicates the non-radiative energy consumption of excited state is small and effective luminescence can be expected. Thus, a promising red thermally activated delayed fluorescence molecule is proposed.

具有热激活延迟荧光（TADF）特征的红色有机发光分子的设计仍然是一个巨大的挑战。在此，基于新提出的最佳Hartree-Fock百分比方法，研究了一系列多支TADF分子的电子和光学性质。结果表明，尽管扩大了HOMO和LUMO的离域范围，但发射波长却发生了红移。设计的红色TADF分子的重组能量比已报道分子的重组能量小。这表明激发态的非辐射能量消耗较小，并且可以预期有效的发光。因此，提出了有希望的红色热活化延迟荧光分子。