离域电子
材料科学
芳香性
富勒烯
平面的
电子结构
化学
光化学
计算化学
分子
有机化学
计算机科学
计算机图形学(图像)
作者
Zhen‐Lin Qiu,Xuan-Wen Chen,Yu-Dong Huang,Rong‐Jing Wei,Ke‐Shan Chu,Xin‐Jing Zhao,Yuan‐Zhi Tan
标识
DOI:10.1002/anie.202116955
摘要
Although heptagons are widely found in graphenic materials, the precise synthesis of nanocarbons containing heptagons remains a challenge, especially for the nanocarbons containing multiple-heptagons. Herein, we show that photo-induced radical cyclization (PIRC) can be used to synthesize multi-heptagon-embedded nanocarbons. Notably, a nanographene containing six heptagons (1) was obtained via a six-fold cascade PIRC reaction. The structure of 1 was clearly validated and showed a Monkey-saddle-shaped conformation. Experimental bond analysis and theoretical calculations indicated that the heptagons in 1 were non-aromatic, whereas the peripheral rings were highly aromatic. Compared to planar nanographene with the same number of π electrons, 1 had a similar optical gap due to a compromise between the decreased conjugation in the wrapped structure and enhanced electronic delocalization at the rim. Electrochemical studies showed that 1 had low-lying oxidation potentials, which was attributed to the nitrogen-doping.
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