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Updated: Jul 24, 2025

Time-resolved Photophysical Characterization of Triplet-harvesting Organic Compounds at an Oxygen-free Environment Using an iCCD Camera
Published on: December 27, 2018
Theoretical study based on the excited state dynamical of an oxadiazole derivative: A novel fluorescence mechanism
Meiheng Lv1, Yue Gao2, Zexu Cai2
1College of Science, Shenyang University of Chemical Technology, Shenyang 110142, PR China; State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, PR China.
Abstract:
Excited intramolecular proton transfer (ESIPT) has been widely studied as a model system for proton transfer. In recent years, materials and biological systems containing two proton transfers have received special attention from researchers. In this work, the excited state intramolecular double-proton-transfer (ESIDPT) mechanism of a fluorescent compound based on an oxadiazole derivative, 2,5-bis-[5-(4-tert-butyl-phenyl)-[1,3,4]oxadiazol-2-yl]-benzene-1,4-diol (DOX), has been comprehensively investigated through theoretical calculations. The potential energy surface curve of the reaction shows that ESIDPT can occur in the first excited state. This work proposes a new and reasonable fluorescence mechanism based on previous experiments, which has theoretical significance for the future research of DOX compounds in biomedicine and optoelectronics.
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