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石墨炔作为一种新的稳定的碳同素异形体,由于其独特的结构和性能,预计可广泛地应用于纳米材料及器件中.在本文中,我们采用B3LYP/6-31+G*理论研究了其结构参数、Wiberg键级以及芳香性.计算结果表明,所有的碳原子的p-电子参与形成了非定域的π-键,使得所有C—C键长平均化.苯环的核独立化学位移比乙炔形成的不等边六边形的更负,表明苯环的芳香性更强.该化合物的拓扑性质与Wiberg键级的计算结果也一致.另外,该化合物的LUMO(0.27 eV)带宽大于其HOMO(0.24 eV)的带宽,表明它应该是n-型材料.当采用对称性破缺方法重新对该化合物优化后,计算结果显示该化合物含有3.6个未成对电子,并具有一定的化学反应活性.
As a new stable carbon allotrope, graphite alkyne is expected to be widely used in nanomaterials and devices due to its unique structure and properties.In this paper, we use the B3LYP / 6-31 + G * theory The structure parameters, Wiberg bond order and aromaticity were studied. The results show that all the carbon atoms p-electrons participate in the formation of delocalized π-bonds, which make all the C-C bonds long-averaged. The independent chemical shift is more negative than that of hexagonal hexagonal formed by acetylene, which indicates that the aromaticity of benzene ring is stronger.The topological property of the compound is also consistent with the calculation of Wiberg bond order.In addition, the LUMO (0.27 eV ) Bandwidth greater than its HOMO (0.24 eV) indicates that it should be n-type material.When the compound was re-optimized using a symmetry breaking method, the calculation showed that the compound contained 3.6 unpaired electrons and had a certain The chemical reactivity.