【摘 要】
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A combined approach of the multiconfigurational perturbation theory with Rice-Ramsperger-Kassel-Marcus methodology has been employed to calculate the minimum potential energy profiles and the rates of
【机 构】
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College of Chemistry Beijing Normal University Beijing 100875 China
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A combined approach of the multiconfigurational perturbation theory with Rice-Ramsperger-Kassel-Marcus methodology has been employed to calculate the minimum potential energy profiles and the rates of excited state intra-molecular proton transfer(ESIPT)for the WOLED material molecule of HBFO and its four meta-or para-substituted compounds in gas phase,acetonitrile and cyclohexane solvents.The kinetic control for these reactions is quantitatively determined and extensively studied on the basis of the accurate potential energy surfaces when thermodynamic factor associating with free energy change becomes negligible in the case of the existence of a significant barrier in ESIPT process.These computational efforts contribute to deep understanding of the ESIPT mechanism,dual emission characteristic,kinetic controlling factor,substituent and solvent effects for these material molecules.The white light emission is generated by the establishment of dynamic equilibrium between enol and keto forms in charge transfer excited SCT(1ππ*)state.The performance of white light emission is quantitatively demonstrated to be mainly sensitive to molecular tailoring approach of electronic properties of meta-or parasubstituent by the modulation of forward/backward ESIPT rate ratio.The quality of white light emission is slightly tunable through its surrounding solvent environment.These computational results will provide the useful strategy for the molecular design of OLED and WOLED materials.
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