Liu Yi, Marszalek Tomasz, Müllen Klaus, Pisula Wojciech, Feng Xinliang
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany.
Department of Molecular Physics, Faculty of Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924, Lodz, Poland.
Chem Asian J. 2016 Aug 5;11(15):2107-12. doi: 10.1002/asia.201600753. Epub 2016 Jul 15.
A series of trisbenzothieno[1,2:7,8:13,14]hexa-peri-hexabenzocoronenes were synthesized and characterized by a combination of NMR, 2D NMR, MALDI-TOF MS, UV/Vis absorption spectroscopy, and 2D-WAXS measurement. By structural modulation like decoration of electro-donating alkoxyl chain, and conversion from an electron-rich thiophene ring into an electron-poor thiophene-S,S-dioxide moiety, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels of the hexabenzocoronenes derivatives can be effectively tuned which is further verified by the DFT calculations and cyclic voltammetry.
合成了一系列三苯并噻吩并[1,2:7,8:13,14]六并六苯并蔻，并通过核磁共振（NMR）、二维核磁共振（2D NMR）、基质辅助激光解吸电离飞行时间质谱（MALDI-TOF MS）、紫外/可见吸收光谱和二维广角X射线散射（2D-WAXS）测量对其进行了表征。通过结构调控，如引入供电子的烷氧基链以及将富电子的噻吩环转化为贫电子的噻吩-S,S-二氧化物部分，可以有效地调节六苯并蔻衍生物的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能级，这一点通过密度泛函理论（DFT）计算和循环伏安法得到了进一步验证。
