Enhancing Reverse Intersystem Crossing in Triptycene-TADF Emitters: Theoretical Insights into Reorganization Energy and Heavy Atom Effects - Details

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Thermally　activated　delayed　fluorescence　(TADF)　emitters　based　on　the　triptycene　skeleton　demonstrate　exceptional　performance,　superior　stability,　and　low　efficiency　roll-off.　Understanding　the　interplay　between　the　luminescent　properties　of　triptycene-TADF　molecules　and　their　assembly　environments,　along　with　their　excited-state　characteristics,　necessitates　a　comprehensive　theoretical　exploration.　Herein,　we　predict　the　photophysical　properties　of　triptycene-TADF　molecules　in　a　thin　film　environment　using　the　quantum　mechanics/molecular　mechanics　method　and　quantify　their　substantial　dependency　on　the　heavy　atom　effects　and　reorganization　energies　using　the　Marcus-Levich　theory.　Our　calculated　photophysical　properties　for　two　recently　reported　molecules　closely　align　with　experimental　values.　We　design　three　novel　triptycene-TADF　molecules　by　incorporating　chalcogen　elements　(O,　S,　and　Se)　to　modify　the　acceptor　units.　These　newly　designed　molecules　exhibit　reduced　reorganization　energies　and　enhanced　reverse　intersystem　crossing　(RISC)　rates.　The　heavy　atom　effect　amplifies　spin-orbit　coupling,　thereby　facilitating　the　RISC　process,　particularly　at　a　remarkably　high　rate　of　∼109　s-1　©　2024　American　Chemical　Society.

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Atoms Excited states Fluorescence Molecular modeling Molecules Quantum theory

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[ 1 ] [Lv, Xin]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 2 ] [Lv, Xin]College of Chemistry, Fuzhou University, Fuzhou; 350116, China
[ 3 ] [Lv, Xin]Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen; 361021, China
[ 4 ] [Lv, Xin]Fujian College, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 5 ] [Song, Jinhui]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 6 ] [Song, Jinhui]College of Chemistry, Fuzhou University, Fuzhou; 350116, China
[ 7 ] [Song, Jinhui]Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen; 361021, China
[ 8 ] [Song, Jinhui]Fujian College, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 9 ] [Fu, Xifeng]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 10 ] [Fu, Xifeng]Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen; 361021, China
[ 11 ] [Fu, Xifeng]Fujian College, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 12 ] [Guo, Sai]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 13 ] [Guo, Sai]Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen; 361021, China
[ 14 ] [Guo, Sai]Fujian College, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 15 ] [Gu, Junjing]State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Fujian, Xiamen; 361005, China
[ 16 ] [Meng, Lingyi]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 17 ] [Meng, Lingyi]College of Chemistry, Fuzhou University, Fuzhou; 350116, China
[ 18 ] [Meng, Lingyi]Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen; 361021, China
[ 19 ] [Meng, Lingyi]Fujian College, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 20 ] [Lu, Can-Zhong]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China
[ 21 ] [Lu, Can-Zhong]College of Chemistry, Fuzhou University, Fuzhou; 350116, China
[ 22 ] [Lu, Can-Zhong]Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen; 361021, China
[ 23 ] [Lu, Can-Zhong]Fujian College, University of Chinese Academy of Sciences, Fujian, Fuzhou; 350002, China

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Source ：

Journal of Physical Chemistry A

ISSN： 1089-5639

Year： 2024

Issue： 9

Volume： 128

Page： 1611-1619

2 . 7 0 0

JCR@2023

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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