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。 In order to design a blue light material with high luminous efficiency, good hole transport ability and good balance of electron and hole transport, pyrrole, thiophene, furan, imidazole and oxazole were used to replace the thiazole of the benzothiazole moiety in enol-type fluorescein Ring, a series of oxyfluorescein analogs were designed. A series of investigations on the photoelectric properties of these compounds have been carried out using density functional theory and time-dependent density functional theory. The results show that the introduction of pyrrole, thiophene, furan and imidazole groups improve the hole transport ability of these materials. By comparing hole and electron recombination, it has been found that the hole and electron injection of these compounds is well balanced. Enol type pyrrolyl oxyfluoride (EIN), enol-type thienyl oxyluciferin (ETH), enolfuranyl fluorescein (EFU), enolimidazolyl fluorescein (EIM), enol Oxazolyl-type fluorescein (EOX) can be used as a blue material.