TY - JOUR
T1 - Quantitative Prediction of Aggregation-Induced Emission
T2 - A Full Quantum Mechanical Approach to the Optical Spectra
AU - Zhang, Wei
AU - Liu, Jinfeng
AU - Jin, Xinsheng
AU - Gu, Xinggui
AU - Zeng, Xiao Cheng
AU - He, Xiao
AU - Li, Hui
N1 - Funding Information:
W.Z. is supported by a postdoctoral fellowship from the Beijing Advanced Innovation Center for Soft Matter Science and Engineering. H.L. and X.G. thank the National Natural Science Foundation of China (NSFC, Grant Nos. 21773005, 91934303, and 21702016) and Beijing National Laboratory for Molecular Sciences (BNLMS201813). X.H. is supported by the NSFC (Grant Nos. 21922301, 21673074, and 21761132022), the National Key R&D Program of China (Grant Nos. 2016YFA0501700, and 2019YFA0905201), Shanghai Municipal Natural Science Foundation (Grant No. 18ZR1412600), and the NYU-ECNU Center for Computational Chemistry at NYU Shanghai. X.C.Z. thanks UNL Holland Computing Center for computer support. X.H. also thanks the Supercomputer Center of East China Normal University (ECNU Multifunctional Platform for Innovation 001) for providing computer resources.
Funding Information:
W.Z. is supported by a postdoctoral fellowship from the Beijing Advanced Innovation Center for Soft Matter Science and Engineering. H.L. and X.G. thank the National Natural Science Foundation of China (NSFC, Grant Nos. 21773005, 91934303, and 21702016) and Beijing National Laboratory for Molecular Sciences (BNLMS201813). X.H. is supported by the NSFC (Grant Nos. 21922301, 21673074, and 21761132022), the National Key R&D Program of China (Grant Nos. 2016YFA0501700, and 2019YFA0905201), Shanghai Municipal Natural Science Foundation (Grant No. 18ZR141260Ü), and the NYU-ECNU Center for Computational Chemistry at NYU Shanghai. X.C.Z. thanks UNL Holland Computing Center for computer support. X.H. also thanks the Supercomputer Center of East China Normal University (ECNU Multifunctional Platform for Innovation 001) for providing computer resources.
Publisher Copyright:
© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2020
Y1 - 2020
N2 - Full quantum mechanical (FQM) calculation of the excited state of aggregation-induced-emission (AIE) materials is highly sought but still a challenging tosh 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)dibenzofidvene (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.
AB - Full quantum mechanical (FQM) calculation of the excited state of aggregation-induced-emission (AIE) materials is highly sought but still a challenging tosh 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)dibenzofidvene (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.
KW - absorption spectroscopy
KW - aggregation-induced emission
KW - calculational methods
KW - emission spectroscopy
KW - fluorophores
UR - http://www.scopus.com/inward/record.url?scp=85134883299&partnerID=8YFLogxK
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U2 - 10.1002/ANGE.202003326
DO - 10.1002/ANGE.202003326
M3 - Article
AN - SCOPUS:85134883299
SN - 0935-9648
VL - 59
SP - 11647
EP - 11652
JO - Advanced Materials
JF - Advanced Materials
IS - 28
ER -