新型D-π-A结构的分子设计及理论研究

Molecular Design and Theoretical Study Of New D-Π-A Structure

应用D-π-A结构理论设计了一类以吖啶酮衍生物为电子供体的新型化合物,并采用密度泛函理论方法初步研究了这类新型有化合物的前线分子轨道。研究表明:化合物Ⅱ、Ⅲ具有较好的分子内电荷转移现象,且三种化合物的激发态能级均高于TiO2导带的能级(-4.40 eV),这些化合物能够作为太阳能电池中的染料敏化剂。

Some novel acridone derivatives was designed as a electron donor with D - π - A structural theory, study the frontier molecular orbital of these compounds with the help of density functional theory, the conclusion showed that the compounds II, III had better intramolecular charge transfer, and the enegy of all the compounds＇ excited state were higher than TiO2 conduction band energy （4.40 eV）, so these com - pounds can act as the dye sensitizer.