为了设计发光效率高，空穴传输能力好，同时电子和空穴传输平衡性好的蓝光材料，用吡咯、噻吩、呋喃、咪唑、噁唑代替烯醇式氧化荧光素中苯并噻唑部分的噻唑环，设计了一系列氧化荧光素相似物。用密度泛函理论和含时密度泛函理论方法对这些化合物进行了一系列光电性质的研究。计算结果表明，吡咯、噻吩、呋喃和咪唑基团的引入改善了这类物质的空穴传输能力。通过比较空穴和电子重组能发现，这些化合物的空穴和电子注入的平衡性很好。烯醇式吡咯基氧化荧光素(EIN)、烯醇式噻吩基氧化荧光素(ETH)、烯醇式呋喃基氧化荧光素(EFU)、烯醇式咪唑基氧化荧光素(EIM)、烯醇式噁唑基氧化荧光素(EOX)均可作为蓝光材料。

To obtain the blue light emitting materials which exhibit high emission efficiency, good balanced electron and hole injection and good hole transport ability, a set of firefly enol-form oxyluciferin analogs with pyrrole, thiophene, furan, imidazole, oxazole instead of thiazole ring in benzothiazole fragment of enol-form oxyluciferin is designed. A systematic investigation into them is carried out with the density functional theory and timedependent density functional theory. The calculated ionization potentials show that introducing pyrrole, thiophene, furan and imidazole can largely enhance the hole transport ability. By analyzing the hole and electron reorganization energies, it is found that the balance between the hole-transfer and electron-transfer is good. Five novel firefly enol-form oxyluciferin analogues in which the benzothiazole ring is replaced with indole (EIN), benzothiophene (ETH), benzofuran (EFU), benzimidazole (EIM) and benzoxazole (EOX) can all be used as blue light-emitting materials.