ИСТИНА

Organic light-emitting diodes (OLEDs) have seen transformative progress in recent years, driven in large part by the development of thermally activated delayed fluorescence (TADF) materials—commonly referred to as 3-rd generation emitters. Among the earliest and most extensively studied TADF systems is the multi-resonance (MR) emitters based on DABNA frameworks. Notably, the MR approach has emerged as the most effective strategy for achieving both narrow emission bandwidths and high photoluminescence quantum yields (PLQY), positioning it at the forefront of next-generation OLED emitter design. This study presents several approaches to the molecular design of the DABNA based MR TADF-luminophores, supported by quantum-chemical calculations of its structural, energetic, and spectral properties using density functional theory (DFT). The feasibility of predicting radiative and non-radiative transition probabilities through theoretical methods is demonstrated. The analysis highlights the critical role of alternancy effects in the rational design of DABNA-related compounds. Furthermore, the stability of the investigated molecules is evaluated via bond dissociation energy (BDE) calculations.