2-叔丁基-9,10-二(三苯基乙烯基-4-苯基)蒽的电子结构和光谱性质的理论计算

Theoretical Calculation of Electronic Structures and Optical Properties of 2-tert-butyl-9,10-bis [4-(1,2,2-triphenylvinyl)phenyl]Anthracene

蒽类化合物作为有机电致发光材料具有刚性结构、宽能隙和高荧光量子效率等优点,近年来引起了人们的广泛关注.本文通过量子化学计算系统的研究了一种新型的蒽类蓝光发光材料--2-叔丁基-9,10-二(三苯基乙烯基-4-苯基)蒽(TPVAn)的光学和电子结构性质.计算结果表明,TPVAn分子具有三维的非平面分子结构,这种结构可以降低分子间的相互作用以及激基缔合物的形成.电子的激发导致TPVAn分子中心蒽中各键键长发生变化.吸收光谱和发射光谱的理论计算值和实验值符合较好,分别为328.34nm和453.15nm,并且该分子荧光寿命较长,为15.9094ns.在电致发光器件应用上,TPVAn分子是一种具有开发前景和实用价值的蓝光发光材料.

Since anthracene derivatives have rigid structure, wide energy gaps, and high fluorescent quantum efficiency, they have attracted considerable attention in recent years in organic light-emitting diodes. In this paper, theoretical analysis of optical and electronic properties of a novel, deep-blue-emitting material, 2-tert-butyl-9,10-bis [4-（1,2,2- triphenylvinyl）phenyl]anthracene （TPVAn） is systematically characterized with quantum-chemical calculations. The resuits indicate that TPVAn has a three-dimensional nonplanar molecular structure, reducing the intermolecular interaction and the likelihood of excimer fomation. The electronic excitation leads to varieties of the bond lengths in the central anthracene core. The calculated absorption and emission spectra of this molecule are in good agreement with the experimental ones, which are 328.34 nm and 453.15 nm, respectively. And the molecule has a long emission lifetime, 15.9094 ns. All the calculated results show that it is potential candidates as blue-light-emitting materials in OLEDs.