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Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra
Author(s) -
Zhang Wei,
Liu Jinfeng,
Jin Xinsheng,
Gu Xinggui,
Zeng Xiao Cheng,
He Xiao,
Li Hui
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202003326
Subject(s) - intramolecular force , intermolecular force , quantum , excited state , fluorophore , spectral line , chemistry , fragmentation (computing) , aggregation induced emission , chemical physics , computational chemistry , materials science , atomic physics , molecule , physics , fluorescence , computer science , optics , stereochemistry , quantum mechanics , organic chemistry , operating system
Full quantum mechanical (FQM) calculation of the excited state of aggregation‐induced‐emission (AIE) materials is highly sought but still a challenging task. Herein, we employed the recently developed electrostatically embedded generalized molecular fractionation (EE‐GMF) method, a method based on the systematic fragmentation approach, to predict, for the first time, the spectra of a prototype AIE fluorophore: di( p ‐methoxylphenyl)dibenzofulvene (FTPE). Compared to the single molecular or QM/MM calculations, the EE‐GMF method shows significantly improved accuracy, nearly reproducing the experimental optical spectra of FTPE in both condensed phases. Importantly, we show that the conventional restriction of the intramolecular rotation mechanism cannot fully account for AIE, whereas the two‐body intermolecular quantum mechanical interaction plays a crucial role in AIE.