Impact of substitution positions and solvents on ESIPT mechanisms and photophysical properties of TFAQ and its derivatives: A theory perspective

Impact of substitution positions and solvents on ESIPT mechanisms and photophysical properties of TFAQ and its derivatives: A theory perspective | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 9 July 2025 V1 Latest version Share on Impact of substitution positions and solvents on ESIPT mechanisms and photophysical properties of TFAQ and its derivatives: A theory perspective Authors : Xi Chen , He Sun , Yan Leng , Chun-Gang Min 0000-0002-2762-4513 [email protected] , Gang Liu , and Ai-Min Ren 0000-0002-9192-1483 Authors Info & Affiliations https://doi.org/10.22541/au.175203382.26847021/v1 Published ChemistrySelect Version of record Peer review timeline 180 views 87 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract The excited state intramolecular proton transfer (ESIPT) process and fluorescent properties of trifluoroanthraquinone (TFAQ) derivatives are investigates by introduced 1’-methyl-2’, 3’, 4’-trihydropyridine or 3’-hydroxylpyridine to the 2, 3-positions or 7, 8-positions with time-dependent density functional theory (TD-DFT) methods. Through the analysis of geometric parameters and infrared (IR) vibrational spectra, it is evident that the hydrogen bonds are strengthened in the S 1 state, providing the driving force for the ESIPT behavior. Next, frontier molecular orbitals (FMOs) and hole-electron analyses reveal dynamically distinct intramolecular charge transfer characteristics (ICTC). Furthermore, scanning of the potential energy curves (PECs) reveals that TFAQ-C more readily exists a stable enol form in the S 1 state. Finally, the photophysical properties demonstrate that TFAQ and TFAQ-C have dual fluorescent emission, TFAQ-C-enol can act as nice ambipolar material. This work provides robust insights for the design and development of novel TFAQ-derived WOLED materials. Supplementary Material File (ijqc1.docx) Download 8.31 MB Information & Authors Information Version history V1 Version 1 09 July 2025 Peer review timeline Published ChemistrySelect Version of Record 16 Feb 2026 Published Copyright This work is licensed under a Non Exclusive No Reuse License. Keywords esipt substituent substitution position tfaq time-dependent density functional theory Authors Affiliations Xi Chen Kunming University of Science and Technology View all articles by this author He Sun Kunming University of Science and Technology View all articles by this author Yan Leng Kunming University of Science and Technology View all articles by this author Chun-Gang Min 0000-0002-2762-4513 [email protected] Kunming University of Science and Technology View all articles by this author Gang Liu Jilin Engineering Normal University View all articles by this author Ai-Min Ren 0000-0002-9192-1483 Jilin University View all articles by this author Metrics & Citations Metrics Article Usage 180 views 87 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Xi Chen, He Sun, Yan Leng, et al. Impact of substitution positions and solvents on ESIPT mechanisms and photophysical properties of TFAQ and its derivatives: A theory perspective. 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