含B-N相互作用偶氮苯强荧光材料光电性质的理论研究

本文基于增大光谱发光强度的结构修饰方法,采用理论计算方法研究了结构修饰后分子的电子性质、光谱性质以及电荷传输性质的变化.计算结果表明,-N(CH3)2取代、-N(CH3)2和-Br组合取代有助于吸收/发射光谱发光强度的提高.与母体分子相比,-N(CH3)2和-Br取代位置不同或取代数量不同可以引起最高占据分子轨道能量(EHOMO)、最低空分子轨道能量(ELUMO)和能隙(Eg=ELUMO-EHOMO)发生明显变化,从而有效调节了最大吸收波长(λabs)和最大发射波长(λem),从理论角度设计了一系列蓝光和绿光材料.重组能计算显示,除了GM-1和GM-6,其余分子可以作为有机电致发光材料(OLEDs)中的空穴传输材料,GM-1和GM-7可以作为双极性电荷传输材料.

Theoretical investigation on the optoelectronic properties of azobenzene derivatives with B-N interaction

We study the structural modification methods for increasing the intensity of spectra by quantum-chemical calculations.The electronic,optical and charge transfer properties of the modified molecules are also studied.The results show that in comparison with those of the pristine molecule,the substitutions of-N(CH3)2,-N(CH3)2 and-Br can improve the intensity of absorption and emission spectra.The energies of the highest occupied molecular orbital(EHOMO)and the lowest unoccupied molecular orbital(ELUMO)can be significantly changed by the substituted positions or quantities of-N(CH3)2 and-Br,thus the maximum absorption wavelength(λabs)and the maximum emission wavelength(λem)can be effectively adjusted.A series of blue and green light-emitting materials were designed.The reorganization energy calculations show that,except GM-1 and GM-6,other molecules can be used as hole transport materials in organic light-emitting devices(OLEDs),and GM-1 and GM-7 can be used as ambipolar charge transfer materials.