高效Zn卟啉类染料分子模型的设计

摘要

基于已合成的新型Zn卟啉光敏染料YD2-o-C8,设计一系列以苯、噻吩为共轭桥,以羧酸、氰基丙烯酸为受体的Zn卟啉类光敏染料分子,利用密度泛函理论和含时密度泛函理论方法研究Zn卟啉类光敏染料在四氢呋喃溶液中的稳定构型.研究表明:对桥位和受体的功能化修饰降低了最低未占据分子轨道能级,减小了最高占据分子轨道到最低未占据分子轨道能级差.对于DSSCs中新型高效Zn卟啉类光敏染料的分子设计和性能筛选具有很好的理论指导作用.%A series of porphyrin dyes are designed on the basis of dye YD2-o-C8 with benzene, thiophene as π-bridge, carboxylic acid, cyanoacrylic acid as acceptor.The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approach are used to investigate the ground-state configuration and the spectral properties of porphyrin dyes in tetrahydrofuran (THF) solvent.Our results show that the functionalized π-bridge and acceptor lower the energy level of the lowest unoccupied molecular orbitals (LUMOs) and thus decrease the HOMO-LUMO gaps.The molecular design and performance screening of a new type of highly efficient Zn porphyrin type photosensitive dye in DSSCs is of great theoretical significance.