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The sensing mechanism of a reported fluorescence probe for cysteine, homocysteine and glutathione (Yin et al., 2018) has been investigated by time-dependent density functional theory. Experimental absorption and emission spectra of the probe before and after thiol addition were reproduced well by theoretical calculations, which validated the rationality of the method. Optimized geometries showed that the probe molecule had distinctly different geometries in its ground and excited states. It corresponded to the photoisomerization proces

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