| F原子取代对喹喔啉(quinoxaline)衍生物光电性质影响的理论研究 |
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| 引用本文： | 胡波,周凌云,靳瑞发.F原子取代对喹喔啉(quinoxaline)衍生物光电性质影响的理论研究[J].吉林师范大学学报（自然科学版）,2012(2):12-14,17. |
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| 作者姓名： | 胡波 周凌云 靳瑞发 |
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| 作者单位： | 吉林师范大学化学学院;赤峰学院化学化工学院 |
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| 基金项目： | 吉林省“十一五”科学技术研究项目(2010142);四平市科技发展计划项目(2010009) |
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| 摘 要： | 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.
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| 关 键 词： | 有机电致发光 喹喔啉 F原子取代 电子性质 光谱性质 重组能 |
Theoretical Investigation on the Optoelectronic Properties of Fluorinated Quinoxaline Derivatives |
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| HU Bo,ZHOU Ling-yun,JIN Rui-fa.Theoretical Investigation on the Optoelectronic Properties of Fluorinated Quinoxaline Derivatives[J].Jilin Normal University Journal(Natural Science Edition),2012(2):12-14,17. |
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| Authors: | HU Bo ZHOU Ling-yun JIN Rui-fa |
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| Institution: | 1.College of Chemistry,Jilin Normal University,Siping 136000,China; 2.College of Chemistry and Chemical Engineering,Chifeng University,Chifeng 024000,China) |
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| Abstract: | 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). |
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| Keywords: | OLEDs quinoxaline F substitution electronic properties optical properties reorganization energy |
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