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Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT)
Author(s) -
Wang Chao,
Qiao Qinglong,
Chi Weijie,
Chen Jie,
Liu Wenjuan,
Tan Davin,
McKechnie Scott,
Lyu Da,
Jiang XiaoFang,
Zhou Wei,
Xu Ning,
Zhang Qisheng,
Xu Zhaochao,
Liu Xiaogang
Publication year - 2020
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201916357
Subject(s) - intramolecular force , fluorescence , bodipy , density functional theory , chemistry , photochemistry , brightness , time dependent density functional theory , materials science , computational chemistry , organic chemistry , physics , optics
Inhibition of TICT can significantly increase the brightness of fluorescent materials. Accurate prediction of TICT is thus critical for the quantitative design of high‐performance fluorophores and AIEgens. TICT of 14 types of popular organic fluorophores were modeled with time‐dependent density functional theory (TD‐DFT). A reliable and generalizable computational approach for modeling TICT formations was established. To demonstrate the prediction power of our approach, we quantitatively designed a boron dipyrromethene (BODIPY)‐based AIEgen which exhibits (almost) barrierless TICT rotations in monomers. Subsequent experiments validated our molecular design and showed that the aggregation of this compound turns on bright emissions with ca. 27‐fold fluorescence enhancement, as TICT formation is inhibited in molecular aggregates.