How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer
- Resource Type
- Authors
- Michael Dommett; Rachel Crespo-Otero; Miguel Rivera
- Source
- The journal of physical chemistry letters. 8(24)
- Subject
- Electron density
education.field_of_study
Materials science
Population
02 engineering and technology
Chromophore
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Fluorescence
0104 chemical sciences
Crystal
Chemical physics
Intramolecular force
Excited state
General Materials Science
Physical and Theoretical Chemistry
0210 nano-technology
Luminescence
education
- Language
- ISSN
- 1948-7185
Aggregation-induced emission (AIE) offers a route for the development of luminescent technologies with high quantum efficiencies. Excited-state intramolecular proton transfer (ESIPT) coupled to AIE 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 AIE 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.