Abstract
We explore the proton transfer pathways associated with the energetically close-lying S1 and S2 states of 7-Hydroxy-2,3-dihydro-1H-inden-1-one (DHI), 1-hydroxy-9H-fluoren-9-one (HF9), and 1-hydroxy-11H-benzo[b]fluoren-11-one (HF11). A systematic analysis of spatial energetics, conical intersections, and quantum wavepacket simulations suggests that the proton transfer can happen via both S1 and S2 states in DHI, whereas HF9 and HF11 display the proton transfer via S1 alone. Computed electronic absorption spectra of enol tautomers and emission spectra of both enol and keto tautomers agree well with the available experimental findings. Finally, we discuss the possible white light emission by assessing the emission features of these molecular systems that appear in a broad range of the visible spectrum.
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Schedule a callMore From: Journal of Photochemistry & Photobiology, A: Chemistry
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