[Yu Harabuchi] Automated design of fluorescent molecules based on a conical intersection database

Research Director

Yu Harabuchi

Yu Harabuchi

Japan Science and Technology Agency
PRESTO Researcher
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Outline

Molecular fluorescence is used in daily life, e.g. fluorescent paint, fluorescence probe, and so on. A number of researches have been done to develop fluorescent molecules. The cost for design of new molecules is very high because it requires a knowledge of photochemistry, and a huge number of synthetic experiments. Recently, it becomes possible to obtain conical intersection geometries between the excited and ground states based on the theoretical chemistry approaches. Also, it was found that energy barriers to reach conical intersection regions in the excited state were related to molecular fluorescence. In this study, an automated design method of fluorescent molecules is developed by the use of theoretical chemistry and informatics methods. Also, a conical intersection database will be constructed.

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