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- Title
Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems.
- Authors
Banerjee, Moumita; Anoop, Anakuthil
- 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 (ΔEST), spin‐orbit coupling, and excitation characteristics using Multiwfn. This approach not only validates the adherence to El Sayed's rule across these systems but also provides a detailed understanding of charge transfer dynamics, as visualized through heat maps. A significant aspect of our study is the exploration of different oxidation states of sulfur and site substitutions on phenothiazine. This systematic variation aims to identify additional TADF‐active compounds, drawing parallels with properties characterizing other known TADF emitters. Our investigation into Reverse Intersystem Crossing (rISC) rates and the analysis of dihedral angles in relation to ΔEST values offer nuanced insights into the TADF behaviours of these molecules. By integrating rigorous computational analysis with practical implications, we provide a foundational understanding that enhances the design and optimization of phenothiazine‐based materials for optoelectronic applications. This work not only advances our theoretical understanding of TADF in phenothiazine derivatives but also serves as a guide for experimentalists and industry professionals in the strategic design of new TADF materials.
- Subjects
DELAYED fluorescence; PHENOTHIAZINE; TIME-dependent density functional theory; MOLECULAR shapes; SPIN-orbit interactions; DIHEDRAL angles
- Publication
Chemistry - A European Journal, 2024, Vol 30, Issue 20, p1
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.202304206