Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems
Moumita Banerjee,
Anakuthil Anoop
Abstract:This study conducts a thorough theoretical investigation of Thermally Activated Delayed Fluorescence (TADF) in phenothiazine‐based systems, examining ten molecular configurations recognized experimentally as TADF‐active. Employing Time‐Dependent Density Functional Theory (TD‐DFT), our analysis spans the investigation of singlet‐triplet energy gaps ($\Delta E_{ST}$), spin‐orbit coupling, and excitation characteristics using Multiwfn. This approach validates the adherence to El Sayed's rule across these systems … Show more
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