Dumslaff Tim, Gu Yanwei, Paternò Giuseppe M, Qiu Zijie, Maghsoumi Ali, Tommasini Matteo, Feng Xinliang, Scotognella Francesco, Narita Akimitsu, Müllen Klaus
Max Planck Institute for Polymer Research Ackermannweg 10 55128 Mainz Germany
Istituto Italiano di Tecnologia, Center for Nano Science and Technology Milano 20133 Italy
Chem Sci. 2020 Oct 23;11(47):12816-12821. doi: 10.1039/d0sc04649c.
There are three possible isomers for hexa--hexabenzocoronene (HBC) with two extra K-regions, but only two of them have been reported, namely with the - and -configurations. Herein, we describe the synthesis of HBC with two extra K-regions in the -configuration, forming a longer zigzag edge compared with the other two isomers. The structure of was validated by laser desorption/ionization time-of-flight mass analysis and nuclear magnetic resonance spectra, as well as Raman and infrared spectroscopies supported by density functional theory calculations. The optical properties of were investigated by UV/vis absorption and ultrafast transient absorption spectroscopy. Together with the analysis of aromaticity, the influence of the zigzag edge on the π-conjugation pathway and HOMO-LUMO gaps of the three isomers were investigated.
具有两个额外K区域的六 - 六苯并蔻（HBC）有三种可能的异构体，但仅报道了其中两种，即具有 - 和 - 构型的异构体。在此，我们描述了具有 - 构型的两个额外K区域的HBC的合成，与其他两种异构体相比，形成了更长的锯齿形边缘。通过激光解吸/电离飞行时间质谱分析、核磁共振光谱以及密度泛函理论计算支持的拉曼光谱和红外光谱对其结构进行了验证。通过紫外/可见吸收光谱和超快瞬态吸收光谱对其光学性质进行了研究。结合芳香性分析，研究了锯齿形边缘对三种异构体的π共轭途径和HOMO - LUMO能隙的影响。
