三苯胺取代蒽衍生物的结构和光学性质

Structural and optical properties of triphenylamin-substituted anthracene derivatives

采用DFT/B3LYP,HF,CIS及TD-DFT方法在6-31G(d)水平上研究了4种三苯胺取代蒽衍生物的结构和光学性质.计算结果表明:苯基、萘基、蒽基和芘基在蒽环9位进行修饰对分子的电子结构和光学性质影响微小.激发态结构弛豫主要发生在蒽环的键长;HOMO能级值较高,-5.0～-5.2eV,分子易产生空穴;蒽环9位取代基共轭面增加时,吸收光谱和发射光谱发生轻微红移,且发射光谱位于蓝光区域,约440nm.这4种衍生物均具有潜能作为性能优良的空穴型材料或蓝色发光材料应用于有机发光二极管中.

Structural and optical properties of four triphenylamin-substituted anthracene derivatives were investigated by DFT/B3LYP, HF,CIS,and TD-DFT theory at the level of 6-31G（d） basis set. The 9-substituents in the central anthracene that include phenyl, naphthyl,anthracyl,and pyrenyl pro- duce a little influence on the electronic and optical properties. In the excited states,the main structural changes occur in the bond lengths of the central anthracene. The compounds possess the high HOMO energies,--5.0^--5.2 eV, reducing the energy barrier for the hole-injection. With increasing the con- jugated length,the absorption and emission spectra are slightly red-shifed. And they exhibit strong blue emission with 440 nm. All the calculated results show that the anthracene derivatives may serve as both the hole transporter layer or the blue light emitter layer in organic light-emitting diodes.