Warped Aromatic Cations: Synthesis and Material Properties.

一个前所未有的化合物家族将被制备和研究，它们在其扩展的石墨烯类芳香结构的中心含有带正电的“七元环缺陷”，从而产生不同寻常的光电特性。本研究项目将采用有机合成和结构分析方面的广泛实验技术，以制备和研究目标分子，朝着以下目标努力。[1]使用Diels-Alder化学合成取代环庚三烯，目前正在由McGonigal小组开发。利用化学试剂或电化学电位氧化形成翘曲的芳族阳离子。[3] DFT模型，以了解结构变化和材料性能之间的关系。溶液中翘曲芳烃的动力学性质（环翻转）的光谱研究（NMR， IR）。利用紫外-可见光谱、循环伏安法和光谱电化学技术研究光电子性能。

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.