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Issue 41, 2020
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Borataalkene or boratabenzene? Understanding the aromaticity of 9-borataphenanthrene anions and its central ring

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Abstract

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.

Graphical abstract: Borataalkene or boratabenzene? Understanding the aromaticity of 9-borataphenanthrene anions and its central ring

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Article information


Submitted
06 Aug 2020
Accepted
28 Sep 2020
First published
28 Sep 2020

New J. Chem., 2020,44, 18069-18073
Article type
Paper

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

R. Báez-Grez and R. Pino-Rios, New J. Chem., 2020, 44, 18069
DOI: 10.1039/D0NJ03942J

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