吩噻嗪功能化的螺-9,9'-氧杂蒽芴的设计、合成及其光电性质与分子结构间的相互关系研究（英文）

Design and Synthesis of Phenothiazine Function-alized Spiro [fluorene-9,9'-xanthene]for Understanding Structureproperty Relationships in Photoelectrical Properties

合成了一种具有深的HOMO(-6.15 e V)分子轨道和高三线态能级(T_1,2.82 e V)的新型化合物10-(2-螺-9,9'-氧杂蒽芴基)吩噻嗪(SFXPz)。因其宽的能带结构(E_g,4.22 e V)和深的HOMO能级而有望制备高效蓝色有机电致磷光器件。热重分析和差热扫描曲线表明,该化合物具有良好的热稳定性(T_d,259℃)和高的形态稳定性(T_g,206℃)。完全相互分离的HOMO和LUMO轨道有利于阻止分子内能量反转。SFXPz的紫外吸收峰分别位于230,260,292和310 nm左右;其荧光光谱两个发射峰分别位于311,324 nm左右。此外,该化合物的分子结构经LC-MS、~1H NMR和^(13)C NMR进行了详细表征。

A novel 10-(spiro[fluorene-9,9’-xanthen]-2-yl)-phenothiazine(SFXPz)with deep HOMO(the highest occupied molecular orbital)(-6.15 e V)and high triplet energy(T1,2.82 e V)has been synthesized,which is expected to fabricate high-efficient blue phosphorescent organic light-emitting diodes(Ph OLEDs)due to the importance of a wide energy gap(Eg,4.33 e V)and deep enough HOMO in blue Ph OLEDs.The good thermal stability(Td,259℃)and high stable morphology(Tg,206℃)of SFXPz were demonstrated by thermo gravimetric analysis(TGA)and differential scanning calorimetry(DSC)curves.The complete separation of HOMO and the lowest unoccupied molecular orbital(LUMO)of the compound is preferable to prevent the back of energy transfer.The UV-Vis spectrum peaks of SFXPz exhibit at around 230,260,292,310 nm,respectively,and the corresponding fluorescence emission spectrum peaks show at about 311,324 nm,respectively.In addition,the molecular structure is characterized detailedly by LC-MS,1H NMR and13C NMR,respectively.