Escayola Sílvia, Poater Albert, Muñoz-Castro Alvaro, Solà Miquel
Institute of Computational Chemistry and Catalysis and Department of Chemistry, University of Girona, C/ M. Aurèlia Capmany, 69, 17003 Girona, Spain.
Chem Commun (Camb). 2021 Mar 28;57(25):3087-3090. doi: 10.1039/d1cc00593f. Epub 2021 Mar 1.
The formation of π-aromatic circuits along a grossly warped nanographene, CH, containing five- and seven-membered rings inserted into a six-membered mesh, reveals global π-circuits at the edge of the backbone. Based on DFT calculations, one of the two most favorable circuits for π-electron delocalization formally has 50 π-electrons abiding by Hückel's rule, whereas the second one formally has 75 π-electrons and, remarkably, it does not follow any of the known rules of aromaticity.
沿着严重扭曲的纳米石墨烯CH形成的π-芳香族电路，该纳米石墨烯包含插入六元网格中的五元环和七元环，揭示了主链边缘的全局π-电路。基于密度泛函理论（DFT）计算，对于π电子离域最有利的两个电路之一，形式上有50个π电子遵循休克尔规则，而另一个形式上有75个π电子，并且值得注意的是，它不遵循任何已知的芳香性规则。
