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Xueli Jia,Yufang Liu 한국공업화학회 2021 Journal of Industrial and Engineering Chemistry Vol.99 No.-
Excited state intramolecular proton transfer (ESIPT) process of afluorescent probe (EP1) and itsfluorescent detection mechanism for cyanide anion (CN ) have been investigated theoretically. Optimized structures indicate that the hydrogen bond (O1 H2 O3) in EP1 is strengthened upon photo-excitation and the O1 H2 proton in EP1-CN formed after adding CN transfers spontaneously to O3. Potential energy curves confirm that proton transfer in EP1 is impossible because energies of the S0 and S1states increase with the O1 H2 bond length. While proton transfer in EP1-CN is unobstructed becauseenergies of the S0 state decrease with the O1 H2 bond length. Compared to EP1, the absorption andfluorescence spectra of EP1-CN are both red-shifted (87 and 41 nm) due to the large charge transferextent. Orbital-weighted dual descriptor isosurface and condensed local nucleophilicity indices confirmthat the carbon atom on the aldehyde group is the nucleophilic site of CN . Transition state searchingdemonstrates that the occurrence of nucleophilic addition reaction between EP1 and CN shouldovercome a reaction barrier of 14.29 kcal/mol and then get EP1-CN, which has 6.61 kcal/mol lower energythan reactants. Thus, EP1 detecting CN is through thefluorescence variation induced by the large chargetransfer extent rather than by hampering ESIPT.
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