Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules (2511.11606v1)

Abstract: The rational design of thermally activated delayed fluorescence (TADF) emitters is hindered by a complex interplay of thermodynamic and kinetic factors. To unravel these relationships, we performed a comprehensive computational analysis of \num{747} experimentally known TADF molecules to establish large-scale, quantitative design principles. Our validated semi-empirical protocol systematically reveals how molecular architecture, conformational geometry, and electronic structure govern photophysical properties. We establish a clear performance hierarchy, with Donor-Acceptor-Donor (D-A-D) architectures being statistically superior for minimizing the singlet-triplet energy gap ($ΔE_{\text{ST}}$). Crucially, we identify an optimal D-A torsional angle window of \qtyrange{50}{90}{\degree} that resolves the key trade-off between a small $ΔE_{\text{ST}}$ and the non-zero spin-orbit coupling (SOC) required for efficient reverse intersystem crossing (RISC). Data-driven clustering further identifies a distinct family of high-performance candidates and confirms Multi-Resonance (MR) emitters as a unique paradigm for high-efficiency blue emission. These findings culminate in a set of actionable design rules and the identification of \num{127} high-priority candidates predicted to have $ΔE_{\text{ST}}< \qty{0.1}{\electronvolt}$ and oscillator strength $f \num{> 0.1}$. This work provides a data-driven framework that unifies thermodynamic and kinetic principles to accelerate the discovery of next-generation TADF emitters.