Key Laboratory for Organic Electronics & Information Displays, Nanjing University of Posts & Telecommunications, Nanjing 210046, China.
J Phys Chem B. 2011 Jan 20;115(2):242-8. doi: 10.1021/jp108476x. Epub 2010 Dec 21.
Polysilafluorenes have recently received increasing attention for a wide range of optoelectronic applications due to their improved performance over polyfluorenes and polycarbazoles. To reveal their molecular structures, optoelectronic properties, and structure-property relationships, a systematic study of the influence of the linkage pattern on the optoelectronic properties of polysilafluorenes was performed via quantum chemistry calculations. The optimized geometries, electronic properties, frontier molecular orbitals, singlet and triplet energies, ionization potentials, electron affinities, reorganization energies, and absorption and circular dichroism spectra of the model compounds have been calculated and analyzed. The great impacts of the linkage pattern on the structural, electronic, and optical properties of the silafluorene-based materials have been observed, and the effect mode of the linkage pattern has been discussed. Good coordination between the theoretical and experimental results has been found. The unreported poly(1,8-silafluorene)s are expected to be very interesting optoelectronic materials with high electronic bandgap (E(g)) and triplet energy ((3)E(g)), high electron injection property, high hole and electron transport properties, strong circular dichroism signals, and modest effective conjugation length, which can be used as high-performance blue or deep-blue light emitting diodes, ambipolar host materials for blue phosphorescent emitters, and helically chiral conjugated materials.
聚硅芴因其在光电性能方面优于聚芴和聚咔唑而在各种光电应用中受到越来越多的关注。为了揭示其分子结构、光电性质和构效关系,通过量子化学计算对聚硅芴光电性质的连接方式的影响进行了系统研究。对模型化合物的优化几何形状、电子性质、前沿分子轨道、单重态和三重态能量、电离能、电子亲和能、重组能以及吸收和圆二色光谱进行了计算和分析。观察到连接方式对基于硅芴的材料的结构、电子和光学性质具有重大影响,并讨论了连接方式的作用模式。发现理论和实验结果之间具有良好的协调性。预计未报道的聚(1,8-硅芴)将是非常有趣的光电材料,具有高电子能带隙(E(g))和三重态能量((3)E(g))、高电子注入性能、高空穴和电子传输性能、强圆二色信号和适度的有效共轭长度,可用于高性能蓝色或深蓝色发光二极管、蓝色磷光发射器的双极性主体材料和螺旋手性共轭材料。