通过密度泛函理论（DFT）MPW3PBE泛函，对甲基、甲氧基、氰基、氟原子、氨基及硝基取代的萤火虫生物发光底物酮式氧化荧光素进行了全优化。计算了它们的电离能（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，优化了最低单重激发态S1, 最终研究了它们的荧光光谱。理论计算结果表明，KNH2可以作为空穴传输材料，KNO2、KCN、KF、KOCH3、KNH2和KCH3可以作为电子传输材料。此外，通过空穴和电子重组能及发射光谱的计算发现，所有化合物的发射跃迁都是禁阻的，因此这些化合物不能作为发光层材料。

The density functional theory (DFT) with the MPW3PBE functionality is used to optimize the firefly keto-form oxyluciferin with the substitution of methyl, methoxy, cyano, fluoride, amino and nitro groups. Based on the optimized molecular structures, the ionization potentials (IP), electron affinities (EA), hole extraction potentials (HEP), electron extraction potentials (EEP), as well as the hole and electron reorganization energy (λ) are calculated to investigate the hole and electron transport properties. The electronic absorption spectra, the lowest excited singlet state S1 and the fluorescence spectra of firefly keto-form oxyluciferin derivatives are calculated by the time dependent density functional theory (TDDFT) MPW3PBE/6-31+G(d) method. The results show that KNH2 can be used as hole-transport materials, KNO2, KCN, KF, KOCH3, KNH2 and KCH3 can be used as electron transport materials.