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Employing Time\u2010Dependent Density Functional Theory (TD\u2010DFT), our analysis spans the investigation of singlet\u2010triplet energy gaps (\u0394<jats:italic>E<jats:sub>ST<\/jats:sub><\/jats:italic>), spin\u2010orbit 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\u2010active 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 \u0394<jats:italic>E<jats:sub>ST<\/jats:sub><\/jats:italic> 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\u2010based 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.<\/jats:p>","DOI":"10.1002\/chem.202304206","type":"journal-article","created":{"date-parts":[[2024,2,7]],"date-time":"2024-02-07T03:10:31Z","timestamp":1707275431000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":24,"title":["Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD\u2010DFT Study on Phenothiazine Systems"],"prefix":"10.1002","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8647-296X","authenticated-orcid":false,"given":"Moumita","family":"Banerjee","sequence":"first","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Kharagpur  West Bengal 721302 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8116-5506","authenticated-orcid":false,"given":"Anakuthil","family":"Anoop","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Kharagpur  West Bengal 721302 India"},{"name":"School of Digital Sciences Kerala University of Digital Sciences Innovation and Technology, Thiruvananthapuram  Kerala 695317 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,2,21]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"crossref","unstructured":"J.\u2005R. 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