Abstract
The isomeric strategy is an important design concept in molecular design that has a non-negligible influence on molecular properties. Herein, two isomeric thermally activated delayed fluorescence (TADF) emitters (NTPZ and TNPZ) are constructed with the same skeleton consisting of an electron donor and electron acceptor but different connection sites. Systematic investigations show that NTPZ exhibits a small energy gap, large up-conversion efficiency, low non-radiative decay, and high photoluminescence quantum yield. Further theoretical simulations reveal that the excited molecular vibrations play a key role in regulating the non-radiative decays of the isomers. Therefore, an NTPZ based OLED achieves better electroluminescence performances, such as a higher external quantum efficiency of 27.5% compared to a TNPZ based OLED (18.3%). This isomeric strategy not only provides an opportunity to deeply understand the relationship between substituent locations and molecular properties, but also affords a simple and effective strategy to enrich TADF materials.