Warped Aromatic Cations: Synthesis and Material Properties.

本研究将制备和研究一系列前所未有的化合物，这些化合物在其延伸的石墨烯状芳香结构的中心含有带正电荷的“七元环缺陷”，从而产生不寻常的光电性能。本研究项目将采用有机合成和结构分析的广泛实验技术，以制备和研究目标分子，致力于以下目标。[1]使用McGonigal Group目前正在开发的Diels-Alder化学合成取代的环庚三烯。[2]使用化学试剂或电化学势进行氧化以形成扭曲的芳香族阳离子。[3]DFT建模，以了解结构修饰和材料性能之间的关系。[4]溶液中翘曲芳烃的动态性质（环翻转）的光谱研究（NMR，IR）。[5]利用紫外-可见光谱、循环伏安和光谱电化学技术研究光电性质。

An unprecedented family of compounds will be prepared and studied that contain positively charged 'seven-membered ring defects' at the centre of their extended, graphene-like aromatic structures, giving rise to unusual opto-electronic properties.This research project will employ a broad range of experimental techniques in organic synthesis and structural analysis in order to prepare and study the target molecules, working towards the following objectives. [1] Synthesis of substituted cycloheptatrienes using Diels-Alder chemistry that is currently being developed in the McGonigal Group. [2] Oxidation to form the warped aromatic cations, performed either using chemical reagents or electrochemical potential. [3] DFT modelling to understand the relationship between structural modifications and material properties. [4] Spectroscopic investigations (NMR, IR) of the dynamic properties (ring flipping) of the warped aromatics in solution. [5] Investigation of optoelectronic properties using UV-vis spectroscopy, cyclic voltammetry and spectroelectrochemical techniques.