Aiming to combine the advantages of both prompt fluorescence and thermally activated delayed fluorescence in single emitter, molecular design of emitters with hybridized locally excited and charge transfer states were investigated by computational approaches and optical spectroscopy. Taking into account the results of the theoretical screening, the most promising derivatives of 9,9-dimethyl-9,10-dihydroacridine and 10-phenyl-10H-phenothiazine-5,5-dioxide based with the different linking topology (meta- and para-isomers) were selected for the synthesis and experimental investigations. Both the compounds exhibit ultraviolet LE emission peaking at ca. 360 nm, green ICT peaking at ca. 510 nm, and deep-blue HLCT emission peaking at ca. 430 nm when they are molecularly dispersed in the solid media of the different polarity. The developed emitters allow to obtain deep-blue electroluminescence for the host-containing OLEDs and green electroluminescence of host-free devices with the efficiency of exciton production of 42 and 73%, respectively. Efficient exciton production is due to the spin-flip switching via thermally activated processes which is much more efficient than prompt fluorescence. Showing the impact of the linking topology, the para-isomer demonstrated more efficient triplet harvesting in OLEDs than meta-isomer. A detailed discussion on the structure–property relationships and on some discrepancies between the results of the results of theoretical calculations and spectral analysis allows to obtain important insights on the photophysical properties of these compounds.

为了将瞬时荧光和热激活延迟荧光的优点结合到单个发射器中，通过计算方法和光谱研究了具有混合局部激发态和电荷转移态的发射器的分子设计。考虑到理论筛选的结果，最有前途的衍生物是9,9-二甲基-9,10-二氢吖啶和10-苯基-10 H-吩噻嗪-5,5-二氧化物，它们基于不同的连接拓扑结构（间位-选择对位异构体进行合成和实验研究。这两种化合物均表现出紫外 LE 发射峰值约为 100 nm。360 nm，绿色 ICT 峰值约为 360 nm。510 nm，深蓝色 HLCT 发射峰值约为 510 nm。当它们分子分散在不同极性的固体介质中时，波长为430 nm。所开发的发射器可以使含主体的 OLED 获得深蓝色电致发光，而无主体的器件则获得绿色电致发光，激子产生效率分别为 42% 和 73%。高效的激子产生是由于通过热激活过程进行自旋翻转切换，这比瞬发荧光更有效。显示了连接拓扑的影响，对位异构体在 OLED 中表现出比间位异构体更有效的三重态收获。对结构-性质关系以及理论计算结果和光谱分析结果之间的一些差异的详细讨论可以使我们获得关于这些化合物的光物理性质的重要见解。