Borataalkene or boratabenzene? Understanding the aromaticity of 9-borataphenanthrene anions and its central ring
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.
Más información
Título según WOS: | Borataalkene or boratabenzene? Understanding the aromaticity of 9-borataphenanthrene anions and its central ring |
Título de la Revista: | NEW JOURNAL OF CHEMISTRY |
Volumen: | 44 |
Número: | 41 |
Editorial: | ROYAL SOC CHEMISTRY |
Fecha de publicación: | 2020 |
Página de inicio: | 18069 |
Página final: | 18073 |
DOI: |
10.1039/d0nj03942j |
Notas: | ISI |