期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 8, 期 24, 页码 6148-6153出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b02893
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资金
- School of Biological and Chemical Sciences at Queen Mary University of London
- EPSRC [EP/L000202/1] Funding Source: UKRI
Aggregation-induced emission (ME) offers a route for the development of luminescent technologies with high quantum efficiencies. Excited-state intramolecular proton transfer (ESIPT) coupled to ME can produce devices with emission across the visible spectrum. We use a combination of theoretical models to determine the factors that mediate fluorescence in molecular crystals undergoing ESIPT. Using two materials based on 2'-hydroxychalcone as exemplar cases, we analyze how inter- and intramolecular processes determine the emissive properties in the crystal environment. This systematic investigation extends the current interpretation of ME to polar chromophores with multiple decay pathways. We find that population of nonradiative pathways is dictated by the electronic effects of the substituents and the degree of distortion allowed in the crystal environment. Localization of the electron density is crucial to maximize fluorescence via ESIPT. Our conclusions offer design strategies for the development of luminescent molecular crystals.
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