知识与财富的链接
采用量子化学方法研究了F原子取代对喹喔啉(quinoxaline)衍生物的电子性质、光谱性质以及电荷传输性质的影响.研究结果表明,与母体分子相比,F取代同时降低了最高占据轨道和最低空轨道的能量.相对于母体分子,由于F取代没有使能隙发生明显变化,所以F取代衍生物的吸收和发射光谱发生了少量变化.与母体分子相比,F取代有利于空穴传输性能的提高,F取代衍生物可以作为有机发光二极管的空穴传输材料.
We investigate the variation in the electronic,optical,and charge transport properties upon the F substitutions based on the quinoxaline derivative by quantum-chemical calculations.The results show that,F substitutions decrease both the energies of the highest occupied molecular orbital and the lowest unoccupied orbital in comparison with those of the pristine molecule.Moreover,compared to those of the pristine molecule,the absorption and emission spectra of F substituted derivatives exhibit small shifts.F substituted derivatives can be used as hole transportation materials in organic light-emitting diodes(OLEDs).