Dibenzopentalene-based conjugated nanohoops

提出的研究目标是合成和研究共轭纳米环，含有二苯并[a，e]戊二烯（DBP）单元。DBP是一种低带隙双极性半导体，是一种具有反芳香族特性的非交替碳氢化合物，共轭DBP基纳米环有望具有令人感兴趣的性能。提出了三种基于dbp的共轭纳米环，初步研究证明了它们的合成是可行的。基于弯曲DBP单元固有的手性，手性纳米环也将成为研究的目标。利用光谱学、电化学技术以及x射线晶体学，并辅以（TD）DFT计算，研究dbp纳米环的结构和光电子性能。特别令人感兴趣的是弯曲对DBP单元的抗芳构性和前沿轨道能级以及循环共轭程度的影响。

The goals of the proposed research are the synthesis and investigation of conjugated nanohoops, containing dibenzo[a,e]pentalene (DBP) units. As a non-alternant hydrocarbon with antiaromatic character, DBP is a low band-gap, ambipolar semiconductor, and conjugated DBP-based nanohoops are anticipated to possess intriguing properties. Three types of conjugated DBP-based nanohoops are proposed, for which preliminary investigations prove their syntheses to be feasible. Based on the inherent chirality of bent DBP units, chiral nanohoops will also be targeted. The structures and optoelectronic properties of the DBP-based nanohoops will be investigated using spectroscopic and electrochemical techniques as well as X-ray crystallography, accompanied by (TD)DFT calculations. Of particular interest is the effect of the bending on the antiaromaticity and frontier orbital energy levels of the DBP units as well as the extent of cyclic conjugation.