中文摘要：

由于萤火虫荧光素具有发光效率高,能发出从绿色到红色多种颜色光的特点使其在有机发光器件领域存在巨大的应用潜力.为了探索结构和性质的关系,我们用苯并吡喃、联苯、联吡啶、菲、邻二氮杂菲、芴和晕苯取代氧化荧光素中的苯并噻唑部分,设计了一系列氨基氧化荧光素相似物.本工作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,含有氮原子的氨基联吡啶氧化荧光素（BPAOL）和氨基邻二氮杂菲氧化荧光素（PMAOL）与含有碳原子的氨基联苯氧化荧光素（BIAOL）和氨基菲氧化荧光素（PHAOL）比较具有较小的最高占据分子轨道（HOMO）和最低非占据分子轨道（LUMO）轨道能量及更大的电离能（IP）和电子亲和势（EA）值.化合物氨基氧化荧光素（AOL）,BIAOL,BPAOL,PHAOL,PMAOL,氨基芴氧化荧光素（FLAOL）和氨基晕苯氧化荧光素（COAOL）可以作为电子注入/传输材料.AOL、PHAOL、FLAOL和COAOL可以作为蓝色发光材料.

英文摘要：

Firefly oxyluciferin has great potential application in organic light-emitting devices, because of the high efficiency and wide range of multicolor light from green to red. To gain an insight into the structure-property relationships, a set of firefly oxyluciferin analogs bearing an amino group with benzopyran, biphenyl, bipyridine, phenanthrene, phenanthroline, fluorine and coronene instead of benzothiazole ring were designed. In this study, a systematic investigation into them was carried out using the density functional theory and time-dependent density functional theory methods. The calculated values show that bipyridylaminooxyluciferin（BPAOL） and orthophenanthrolylaminooxyluciferin（PMAOL） with nitrogen atom have smaller the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） energies, larger ionization potential（IP） and electron affinity（EA） values than biphenylaminooxyluciferin（BIAOL） and phenanthrylaminooxyluciferin（PHAOL） with carbon atom. Compound aminooxyluciferin（AOL）, BIAOL, BPAOL, PHAOL, PMAOL, fluorenylaminooxyluciferin（FLAOL） and coronenylaminooxyluciferin（COAOL） can be used as electron-injection/transporting materials. AOL, PHAOL, FLAOL and COAOL can be used as blue light-emitting materials. These results indicate that the fireflyoxyluciferin analogs bearing an amino group have many interesting properties and are good candidates for optoelectronic application.