The hidden aromaticity in borazine
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Fecha
2022-03
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Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
Royal Society of Chemistry
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Licencia CC
Attribution-NonCommercial 3.0 Unported (CC BY-NC 3.0)
Licencia CC
Resumen
The aromaticity of borazine (B3N3H6), also known as the inorganic benzene, is a controversial issue since this compound has several characteristics that could qualify it as an aromatic compound. However, recent studies using magnetic criteria indicate that this compound should be considered as a non-aromatic system. This assignment is mainly due to diatropic currents in the nitrogen atoms without observation of ring currents. The present work shows by means of the magnetic criteria that borazine has a ring current hidden by the local contributions of degenerate orbitals π1 and π2. Additionally, the study of borazine's first triplet state antiaromaticity using the magnetic and energetic criteria by means of isomerization stabilization energies (ISEs) together with Baird's and Hückel's rules suggests that borazine is best described as an (weakly) aromatic system.
Notas
Indexación: Scopus.
Palabras clave
Aromaticity, Aromatic Compound, Delocalization, Magnetism, Aromatization
Citación
RSC Advances, Volume 12, Issue 13, Pages 7906 - 791010, March 2022
DOI
10.1039/d1ra06457f