Searching for double σ- And π-aromaticity in borazine derivatives

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dc.contributor.authorPino-Rios, Ricardo
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorYañez, Osvaldo
dc.contributor.authorTiznado, William
dc.date.accessioned2022-06-15T16:14:50Z
dc.date.available2022-06-15T16:14:50Z
dc.date.issued2020-08
dc.descriptionIndexación: Scopus.es
dc.description.abstractInspired by the double-aromatic (σ and π) C6H3+, C6I62+, and C6(SePh)62+ ring-shaped compounds, herein we theoretically study their borazine derivative analogues. The systems studied are the cation and dications with formulas B3N3H3+, B3N3Br62+, B3N3I62+, B3N3(SeH)62+, and B3N3(TeH)62+. Our DFT calculations indicate that the ring-shaped planar structures of B3N3H3+, B3N3I62+, and B3N3(TeH)62+ are more stable in the singlet state, while those of B3N3Br62+ and B3N3(SeH)62+ prefer the triplet state. Besides, exploration of the potential energy surface shows that the ring-shaped structure is the putative global minimum only for B3N3I62+. According to chemical bonding analysis, B3N3H3+, B3N3I62+, and B3N3(TeH)62+ have σ and π delocalized bonds. The number of delocalized σ/π electrons is 2/6 for the first, and 10/6 for the second and third, similar to what their carbon analogs exhibit. Finally, the analysis of the magnetically induced current density allows B3N3H3+, B3N3I62+, and B3N3(TeH)62+ to be classified as strongly σ aromatic, and poorly π aromatic compounds. © The Royal Society of Chemistry.es
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2020/RA/D0RA05939K
dc.identifier.citationRSC Advances Open AccessVolume 10, Issue 50, Pages 29705 - 2971111 August 2020es
dc.identifier.doi10.1039/d0ra05939k
dc.identifier.issn20462069
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22844
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.subjectAromatic compoundses
dc.subjectChemical analysises
dc.subjectChemical bondses
dc.subjectPotential energyes
dc.subjectQuantum chemistryes
dc.titleSearching for double σ- And π-aromaticity in borazine derivativeses
dc.typeArtículoes
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