给电子取代基对含B-N相互作用偶氮苯荧光材料光电性质的影响  

Electron-donating substituted azobenzene derivatives with B-N interaction:electronic and optical properties,charge transfer study

作　　者：胡波[1,2] 闻晏 李美一 卢瑶 李兵雪 吕灵瑜 HU Bo;WEN Yan;LI Mei-yi;LU Yao;LI Bing-xue;LYU Ling-yu(Key Laboratory of Preparation and Application of Environmental Friendly Materials,Ministry of Education,Jilin Normal University,Changchun 130103,China;College of Chemistry,Jilin Normal University,Siping 136000,China)

机构地区：[1]吉林师范大学环境友好材料制备与应用教育部重点实验室,吉林长春130103 [2]吉林师范大学化学学院,吉林四平136000

出　　处：《吉林师范大学学报（自然科学版）》2019年第4期69-74,共6页Journal of Jilin Normal University:Natural Science Edition

基　　金：国家自然科学基金项目(21407057);吉林省科技发展计划项目(20150101007JC)。

摘　　要：有机电致发光材料是当前材料领域的研究热点之一.采用量子化学方法研究了给电子取代基(—SCH3,—NH2,—N(CH3)2)对含B-N相互作用偶氮苯荧光材料光电性质的影响.结果表明,与母体分子相比,—NH2和—(NCH3)2取代衍生物的最高占据轨道能量(EHOMO)和最低空轨道能量(ELUMO)明显升高,—SCH3取代衍生物的EHOMO升高,ELUMO降低,能隙(Eg=ELUMO-EHOMO)都明显减小,最大吸收波长(λabs)和最大发射波长(λem)发生红移,发光强度增大.—SCH3和—(NCH3)2取代衍生物可以作为有机电致发光材料(OLEDs)中空穴传输材料,—OCH3和—NH2取代衍生物可以作为OLEDs中双极性电荷传输材料.通过结构修饰后得到了新的绿色发光材料,为实验工作提供了可靠的理论指导.The Paper s aim is to explore the variation in the optoelectronic properties upon the electron-donating substitutions[—SCH3,—NH2,—N(CH3)2]based on the azobenzene derivatives with B-N interaction by quantum-chemical calculations.Our results show that,in comparison with those of the pristine molecule,—NH2 and—N(CH3)2 substitutions increase the energies of the highest occupied molecular orbital(E HOMO)and the lowest unoccupied orbital(E LUMO),while—SCH3 substitution increases E HOMO and decreases E LUMO.The energy gaps decrease compared with the pristine molecule.Compared to those of the pristine molecule,the absorption and emission spectra of electron-donating substituted derivatives exhibit red shifts,and the oscillator strength increase.The hole reorganization energies of—SCH3 and—N(CH3)2 substituted derivatives are small,as it was used as hole transportation materials in organic light emitting diodes(OLEDs),while—OCH3 and—NH2 substituted derivatives can be ambipolar transport materials.Hopefully this theoretical investigation could give some hints for the design of more efficient functional materials in OLEDs.

关 键 词：有机电致发光 B-N相互作用 电子性质 光谱性质 重组能 

分 类 号：O641[理学—物理化学]