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中文摘要：
通过密度泛函理论（DFT）的MPW3PBE泛函,对萤火虫生物发光底物氧化荧光素及其衍生物进行了结构全优化。计算了其电离能、电子亲和势、空穴抽取能、电子抽取能、空穴和电子重组能,并评估了其空穴和电子传输能力。采用含时密度泛函理论（ TD-DFT）//MPW3PBE/6-31＋G（ d）方法计算了吸收光谱,优化了最低单重态S1,研究了其荧光光谱,进而考察了具有较高发光效率的氧化荧光素作为有机发光二极管（ OLED）材料的可能性。计算结果表明,氧化荧光素及其衍生物可以同时作为电子传输层和发光层材料。
英文摘要：
We used density functional theory（DFT） with the MPW3PBE functional to optimize the firefly oxy-luciferin and derivatives. Based on the optimized molecular structures, the ionization potentials（ IP） , electron affinities（EA）, hole extraction potentials（HEP）, electron extraction potentials（EEP）, as well as hole and electron reorganization energy（λ） were calculated to investigate the hole and charge transport properties. We used the time dependent density functional theory（TD-DFT）/TD MPW3PBE/6-31＋G（d） method to calculate the electronic absorption spectra, the lowest excited singlet state （ S1 ） and the fluorescence spectra of firefly oxyluciferin and derivatives. These theoretical calculations indicated that oxyluciferin and derivations could be used as charge-transport and light emitting materials simultaneously.
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