Idzik Krzysztof R, Cywiński Piotr J, Kuznik Wojciech, Frydel Jaroslaw, Licha Tobias, Ratajczyk Tomasz
Geoscience Centre of the University of Göttingen, Dept. Applied Geology, Goldschmidtstr. 3, 37077 Göttingen, Germany.
Phys Chem Chem Phys. 2015 Sep 21;17(35):22758-69. doi: 10.1039/c5cp03013g. Epub 2015 Aug 10.
A detailed electrochemical, photophysical and theoretical study is presented for various new thienyl and furyl derivatives of pyrene. Their optical properties are described based on UV-VIS absorption and both steady-state and time-resolved fluorescence spectroscopy. DFT and TDDFT calculations are also presented to support experimental data. The calculations results show that HOMO-LUMO orbitals are delocalized uniformly between aromatic core and aryl substituents. Good electrochemical stability of thienyl and furyl hybrids of pyrene confirm their potential application for light emitting electrochemical cells or spintronics mainly due to their beneficial optical and charge transport properties in electrochromic devices. In order to demonstrate this potential, an OLED device is presented. Synthesized compounds included in this OLED device both facilitate electron transport and act as a light emitting layer.
本文对多种新型芘的噻吩基和呋喃基衍生物进行了详细的电化学、光物理及理论研究。基于紫外可见吸收光谱以及稳态和时间分辨荧光光谱对其光学性质进行了描述。同时还给出了密度泛函理论（DFT）和含时密度泛函理论（TDDFT）计算结果以支持实验数据。计算结果表明，最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）在芳香核与芳基取代基之间均匀离域。芘的噻吩基和呋喃基杂化物具有良好的电化学稳定性，这证实了它们在发光电化学电池或自旋电子学方面的潜在应用，主要是由于它们在电致变色器件中具有有益的光学和电荷传输性质。为了证明这种潜力，展示了一种有机发光二极管（OLED）器件。该OLED器件中包含的合成化合物既有助于电子传输又可作为发光层。
