ChemRxiv
We have recently demonstrated the ability of using self-driving laboratories for AI-driven searches of new emitters for organic solid-state lasing devices. Our past workflow featured solubility challenges for such large molecular moieties. In this next-generation study, we returned to the drawing board to explore a family of compounds that were much solution processable and composed of a set of electronic cores that would give a broader color response. Out of 252 potential candidates, we selectively performed a comprehensive study exploring 52 fluorene-based A-B-A type organic laser oligomers, armed with our self-driving lab. The candidates ranged from simple hydrocarbon molecules to complex hetero atom-mixed molecules. As a result of this study, we highlight diketopyrrolopyrrole and benzodiazole derivatives for largely red-shifted emissions. Furthermore, we investigated the effect of color change from hetero atom permutation, fluorine addition, thiophene coupling, and a combination of fluorine addition and thiophene coupling. The computational study with density functional theory and natural transition orbital method confirmed the experimental results.
For details:
Hyun Suk Park1, Mahdi Mazaheri 1,6, Changhyeok Choi 1, Han Hao 1,5, Davide Avagliano 1,9, Alán Aspuru-Guzik 1,2,3,4,5,6,7,8
1) Department of Chemistry, University of Toronto, Lash Miller Chemical Laboratories, 80 St. George Street, ON M5S 3H6, Toronto, Canada
2) Department of Computer Science, University of Toronto, Sandford Fleming Building, 10 King’s College Road, ON M5S 3G4, Toronto, Canada
3) Department of Materials Science & Engineering, University of Toronto, 184 College St., M5S 3E4, Toronto, Canada
4) Department of Chemical Engineering & Applied Chemistry, University of Toronto, 200 College St. ON M5S 3E5, Toronto, Canada
5) Acceleration Consortium, 700 University Ave., M7A 2S4, Toronto, Canada
6) Vector Institute for Artificial Intelligence, 661 University Ave. Suite 710, ON M5G 1M1, Toronto, Canada
7) Senior Fellow, Canadian Institute for Advanced Research (CIFAR), 661 University Ave., M5G 1M1, Toronto, Canada
8) NVIDIA, 431 King St W #6th, M5V 1K4, Toronto, Canada
9) Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences (iCLeHS UMR 8060), 75005, Paris, France
DOI: https://10.26434/chemrxiv-2025-0vr9f
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