Strategy for Modulating Dihedral Angle Distribution for Enhanced Anti-Kasha TADF Behavior

Jianxun Liu; Yansong Feng; Hong Ju Yin; Tengfei He; Ke Zhi Wang; Guankui Long; Chang Jiang Yao

doi:10.1021/acs.jpcc.2c08769

Strategy for Modulating Dihedral Angle Distribution for Enhanced Anti-Kasha TADF Behavior

Jianxun Liu, Yansong Feng, Hong Ju Yin, Tengfei He^*, Ke Zhi Wang, Guankui Long, Chang Jiang Yao^*

^*Corresponding author for this work

School of Mechatronical Engineering

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

D-A type thermally activated delayed fluorescence (TADF) materials with aggregation-induced emission (AIE) have attracted extensive research interest for their intense emission and high quantum yield in aggregated state. Herein, TADF molecules with vertical twisted structures are achieved by the methylation strategy which effectively separated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). With the increase of the dihedral angle, 18 times enhancement of the photoluminescence quantum yield (PLQY) is realized in the aggregated state. The density functional theory (DFT) calculations demonstrate that these TADF molecules exhibit excellent photophysical properties in violation of Kasha's rule: fluorescence originates from the higher energy electronic excited state (S2) rather than the S1 state.

Original language	English
Pages (from-to)	5567-5575
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	127
Issue number	11
DOIs	https://doi.org/10.1021/acs.jpcc.2c08769
Publication status	Published - 23 Mar 2023

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title = "Strategy for Modulating Dihedral Angle Distribution for Enhanced Anti-Kasha TADF Behavior",

abstract = "D-A type thermally activated delayed fluorescence (TADF) materials with aggregation-induced emission (AIE) have attracted extensive research interest for their intense emission and high quantum yield in aggregated state. Herein, TADF molecules with vertical twisted structures are achieved by the methylation strategy which effectively separated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). With the increase of the dihedral angle, 18 times enhancement of the photoluminescence quantum yield (PLQY) is realized in the aggregated state. The density functional theory (DFT) calculations demonstrate that these TADF molecules exhibit excellent photophysical properties in violation of Kasha's rule: fluorescence originates from the higher energy electronic excited state (S2) rather than the S1 state.",

author = "Jianxun Liu and Yansong Feng and Yin, {Hong Ju} and Tengfei He and Wang, {Ke Zhi} and Guankui Long and Yao, {Chang Jiang}",

note = "Publisher Copyright: {\textcopyright} 2023 American Chemical Society.",

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doi = "10.1021/acs.jpcc.2c08769",

language = "English",

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T1 - Strategy for Modulating Dihedral Angle Distribution for Enhanced Anti-Kasha TADF Behavior

AU - Liu, Jianxun

AU - Feng, Yansong

AU - Yin, Hong Ju

AU - He, Tengfei

AU - Wang, Ke Zhi

AU - Long, Guankui

AU - Yao, Chang Jiang

PY - 2023/3/23

Y1 - 2023/3/23

N2 - D-A type thermally activated delayed fluorescence (TADF) materials with aggregation-induced emission (AIE) have attracted extensive research interest for their intense emission and high quantum yield in aggregated state. Herein, TADF molecules with vertical twisted structures are achieved by the methylation strategy which effectively separated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). With the increase of the dihedral angle, 18 times enhancement of the photoluminescence quantum yield (PLQY) is realized in the aggregated state. The density functional theory (DFT) calculations demonstrate that these TADF molecules exhibit excellent photophysical properties in violation of Kasha's rule: fluorescence originates from the higher energy electronic excited state (S2) rather than the S1 state.

AB - D-A type thermally activated delayed fluorescence (TADF) materials with aggregation-induced emission (AIE) have attracted extensive research interest for their intense emission and high quantum yield in aggregated state. Herein, TADF molecules with vertical twisted structures are achieved by the methylation strategy which effectively separated the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). With the increase of the dihedral angle, 18 times enhancement of the photoluminescence quantum yield (PLQY) is realized in the aggregated state. The density functional theory (DFT) calculations demonstrate that these TADF molecules exhibit excellent photophysical properties in violation of Kasha's rule: fluorescence originates from the higher energy electronic excited state (S2) rather than the S1 state.

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DO - 10.1021/acs.jpcc.2c08769

M3 - Article

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JO - Journal of Physical Chemistry C

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IS - 11

ER -

Strategy for Modulating Dihedral Angle Distribution for Enhanced Anti-Kasha TADF Behavior

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