菲并咪唑衍生物蓝光材料的合成、光物理性质及理论计算

摘要

Two blue luminescence materials 2-phenyl-1 H-phenanthro [ 9 , 10-d ] imidazole ( Phen-PI) and 2-pyridin-2-yl-1H-phenanthro[9,10-d] imidazole ( Pyri-PI) were synthesized. The photo-physical properties demonstrated the emission peaks of Phen-PI and Pyri-PI are 371 . 5 , 388 . 5 and 403. 5 nm, the photoluminescent quantum yield is 0. 383 and 0. 528, the fluorescence decay lifetime is 3. 87 ns and 3. 68 ns. The Frontier molecular orbital compositions and distribution for Phen-PI and Pyri-PI were calculated by using density functional theory ( DFT) . The results indicate that the introduction of pyridyl group to phenanthro[9,10-d] imidazole makes HOMO and LUMO of Pyri-PI decline 0. 09 eV and 0. 23 eV respectively, the energy gap between HOMO and LUMO decrease 0. 14 eV, which can explaine the red-shift of Pyri-PI emission in theory.%合成了两个蓝光材料2-苯基-1H-[9,10-d]菲并咪唑(Phen-PI)和2-吡啶-1H-[9,10-d]菲并咪唑(Pyri-PI),光物理分析表明Phen-PI和Pyri-PI的最大发射峰分别位于371.5 nm,388.5 nm和403.5 nm,相对量子效率分别为0.383和0.528,激发态衰减寿命分别为3.87 ns和3.68 ns。通过密度泛函理论( DFT)对化合物的前线分子轨道成分和能级分布分析表明,当把Phen-PI中的苯基被吡啶环取代后, Pyri-PI的HOMO能级和LUMO能级分别下降0.09 eV和0.23 eV,同时Pyri-PI的HOMO轨道和LUMO轨道的能级差比Phen-PI减少0.14 eV,在理论层面上解释了Pyri-PI发射光谱的红移。