Borataalkene or boratabenzene? Understanding the aromaticity of 9-borataphenanthrene anions and its central ring,New Journal of Chemistry

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Borataalkene or boratabenzene? Understanding the aromaticity of 9-borataphenanthrene anions and its central ring
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020-09-28 , DOI: 10.1039/d0nj03942j
Rodrigo Báez-Grez _{1,

2,

3,

4,

5} , Ricardo Pino-Rios _{6,

7,

8,

9,

10}

Affiliation

The recently synthesized 9-borataphenanthrene anion (1) shows a reactivity in its central ring that resembles both a cycloalkene and an aromatic ring. Computational studies using the magnetic approach support these results. However, due to the limitations that the use of a single criterion can offer, a complete analysis was performed using multiple aromaticity criteria including magnetic, geometric, electron delocalization, reactivity and orbital localization in order to elucidate the nature of the six-membered rings in 1. Our results show that the outer rings in 1 exhibit an aromatic character similar to benzene, while the central ring is better described as an (cyclo)alkene. Additionally, it is shown that assessments using various criteria allow a complete understanding of aromaticity in polycyclic systems.

中文翻译：

硼烷烃或硼烷苯？了解9-硼杂菲阴离子及其中心环的芳香性

最近合成的9-硼苯并菲阴离子（1）在其中心环中显示出与环烯和芳环相似的反应性。使用磁性方法的计算研究支持了这些结果。但是，由于使用单一标准可能会带来限制，因此使用多种芳香性标准（包括磁性，几何，电子离域，反应性和轨道定位）进行了完整的分析，以便阐明六元环的性质。1。我们的结果表明，外圈在1苯具有类似于苯的芳香特性，而中心环更好地描述为（环）烯烃。另外，表明使用各种标准进行的评估可以完全理解多环系统中的芳香性。

更新日期：2020-10-16

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