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searching the transition state (TS) and performing intrinsic reaction coordinate (IRC) simulations, we further checked the ESIPT mechanism. Through gaining insights in spectral variations in solvents, we uncovered the solvent-polarity-dependent spectral behaviors. We sincerely hope this work will not only help clarify the solvent-polarity-regulated dynamical behaviors of BI3HC but also pave the way for further explorations and applications of other 3-hydroxychromone derivatives.
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Zhao et al. (2022) studied this question.
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