Deciphering the Mechanism of Aggregation-Induced Emission of a Quinazolinone Derivative Displaying Excited-State Intramolecular Proton-Transfer Properties: A QM, QM/MM, and MD Study

A combination of excited-state intramolecular proton transfer (ESIPT) and aggregation-induced emission (AIE) has opened new opportunities to develop color-tunable luminescent materials with high quantum yield. Understanding the emission mechanism of these luminophores is essential for the molecular...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-10, Vol.15 (10), p.5440-5447
Hauptverfasser:	Wang, Hongjuan, Gong, Qianqian, Wang, Gang, Dang, Jingshuang, Liu, Fengyi
Format:	Artikel
Sprache:	eng
Schlagworte:	Agglomeration Charge transfer Computer simulation Decay Emission Excitation Fluorescence Protons Quenching Tetrahydrofuran
Online-Zugang:	Volltext
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