Aromaticity of Even-Number Cyclo[n]carbons (n = 6-100).
Aromaticity of Even-Number Cyclo[n]carbons (n = 6-100).
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DOI：
10.1021/acs.jpca.0c09692
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发表时间：
2020-12-24
期刊：
影响因子：
--
通讯作者：
Ågren H
中科院分区：
文献类型：
--
作者：
Baryshnikov GV;Valiev RR;Nasibullin RT;Sundholm D;Kurten T;Ågren H
最近合成的环[18]碳分子已经通过计算电子，光谱和机械性能在许多研究中进行了表征。然而，环[18]碳仅是环[n]碳类的一个成员-独立的碳同素异形体代表。这类分子中的许多较大的成员还没有被彻底研究。在这项工作中，我们计算了环[n]碳的磁感应电流密度，以阐明电子离域和芳香族性质如何随分子环的大小（n）而变化，其中n是6和100之间的偶数。我们发现，对于大的Cn环（n > 50），芳香性（4k + 2）和反芳香性（4k）的Hückel规则变得简并，这可以理解为从离域电子结构到非芳香结构的转变，三键中有局域电流密度通量.实际上，计算表明，n > 50的环[n]碳是非芳族环状聚炔。的非局域交换量的影响和渐近行为的交换相关势的密度泛函上的磁感应环电流的强度和芳香族字符的大环[n]碳也进行了讨论。
The recently synthesized cyclo[18]carbon molecule has been characterized in a number of studies by calculating electronic, spectroscopic, and mechanical properties. However, cyclo[18]carbon is only one member of the class of cyclo[n]carbons—standalone carbon allotrope representatives. Many of the larger members of this class of molecules have not been thoroughly investigated. In this work, we calculate the magnetically induced current density of cyclo[n]carbons in order to elucidate how electron delocalization and aromatic properties change with the size of the molecular ring (n), where n is an even number between 6 and 100. We find that the Hückel rules for aromaticity (4k + 2) and antiaromaticity (4k) become degenerate for large Cn rings (n > 50), which can be understood as a transition from a delocalized electronic structure to a nonaromatic structure with localized current density fluxes in the triple bonds. Actually, the calculations suggest that cyclo[n]carbons with n > 50 are nonaromatic cyclic polyalkynes. The influence of the amount of nonlocal exchange and the asymptotic behavior of the exchange–correlation potential of the employed density functionals on the strength of the magnetically induced ring current and the aromatic character of the large cyclo[n]carbons is also discussed.
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