New perspective on the fluorescence and sensing mechanism of TNP chemosensor 2-(4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl)-4-chlorolphenol
作者： Runze Liu , Yinhua Ma , Jianyong Liu , Yanqiang Yang , Tianshu Chu
DOI: 10.1016/J.SAA.2019.01.077
关键词: Time-dependent density functional theory 、 Photochemistry 、 Binding energy 、 Chemistry 、 Electron transfer 、 Hydrogen bond 、 Enol 、 Fluorescence 、 Intramolecular force 、 Molecular orbital
摘要: Abstract For TNP chemosensor 2-(4,5-Bis(4-Chlorophenyl)-1H-Imidazol-2-yl)-4-Chlorolphenol (HPICI), previous thought with no theoretical basis was that excited-state intramolecular proton transfer (ESIPT) process and the ground-state HPICI-TNP complex are mainly responsible for its fluorescence emission detection of TNP. However, this interpretation has been proved to be wrong by present DFT/TDDFT explorations. Actually, strong HPICI is induced local excitation enol form HPICI(E) without ESIPT, quenching due photo-induced electron (PET) together cooperative effect hydrogen-bonding interaction π-π stacking coexisting in complex. The strengthened hydrogen bond promotes PET process, thus facilitates quenching. This mechanism proposed on analyses molecule geometry, binding energy, Gibbs free electronic transitions, frontier molecular orbitals (FMOs).
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