We used density functional theory (DFT)with the MPW3PBE functional to optimize the firefly enol-oxyluciferin with the substitution of methyl,methoxy,cyano,fluorine,amino and nitro groups.Based on the optimized molecular structures,the ionization potentials (IP),electron affinities (EA),hole extraction poten-tials (HEP),electron extraction potentials (EEP),as well as hole and electron reorganization energy (λ)were calculated to investigate the hole and charge transport properties.The electronic absorption spectra,the lowest excited singlet state (S1 )and the fluorescence spectra of firefly enol-oxyluciferin derivatives were calculated by the time dependent density functional theory (TDDFT)TD MPW3PBE/6-31 + G (d)method.The results showed that E-CN is an excellent candidate for the bifunctional OLED materials.It can be used as charge-trans-port and light emitting materials simultaneously.E-NO 2 ,E-F and E-OCH 3 can be used as electron transport materials.And E-NH 2 can be used as hole-transport materials.%通过密度泛函理论(DFT)MPW3PBE 泛函,对甲基、甲氧基、氰基、氟原子、氨基、硝基取代的萤火虫生物发光底物烯醇式氧化荧光素进行了全优化.计算了他们的电离能(IP)、电子亲和势(EA)、空穴抽取能(HEP)、电子抽取能(EEP)、空穴和电子重组能(λ),评估了它们的空穴和电子传输能力.用含时密度泛函理论(TDDFT)MPW3PBE/6-31＋G(d)方法计算了吸收光谱,优化了最低单重态 S1,最终研究了它们的荧光光谱.理论计算结果表明,E-CN 是具有双重功能的 OLEDs 材料的优良候选者,即可同时作为电子传输层和发光层材料.E-NO 2、E-F 和 E-OCH 3可以作为电子传输材料.而 E-NH 2可作为空穴传输材料.
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