Abstract
The excited-state proton transfer (ESIPT) behavior of organic fluorophores has attracted much attention due to their unique photophysical properties. So far, ESIPT studies have mainly focused on the transfer of hydrogen atoms between N-N, N-O, or O-O. In this work, a brand-new type of ESIPT molecule based on sulfoxide/sulfenic acid tautomerism has been thoroughly investigated. The sulfoxide/sulfenic acid tautomerization process requires one step and two steps in the ground and first excited singlet states, respectively. A range of density functional theory and time-dependent density functional theory methods have been employed to investigate these structures, and the changes in aromaticity may be responsible for obtaining the ESIPT process. This work presents a novel ESIPT process, showcasing molecules that exhibit distinctive properties compared to conventional ESIPT compounds. These findings are expected to expand the horizons of experimental research in ESIPT.
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