Searching for double σ- And π-aromaticity in borazine derivatives
dc.contributor.author | Pino-Rios, Ricardo | |
dc.contributor.author | Vásquez-Espinal, Alejandro | |
dc.contributor.author | Yañez, Osvaldo | |
dc.contributor.author | Tiznado, William | |
dc.date.accessioned | 2022-06-15T16:14:50Z | |
dc.date.available | 2022-06-15T16:14:50Z | |
dc.date.issued | 2020-08 | |
dc.description | Indexación: Scopus. | es |
dc.description.abstract | Inspired 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.uri | https://pubs.rsc.org/en/content/articlelanding/2020/RA/D0RA05939K | |
dc.identifier.citation | RSC Advances Open AccessVolume 10, Issue 50, Pages 29705 - 2971111 August 2020 | es |
dc.identifier.doi | 10.1039/d0ra05939k | |
dc.identifier.issn | 20462069 | |
dc.identifier.uri | https://repositorio.unab.cl/xmlui/handle/ria/22844 | |
dc.language.iso | en | es |
dc.publisher | Royal Society of Chemistry | es |
dc.subject | Aromatic compounds | es |
dc.subject | Chemical analysis | es |
dc.subject | Chemical bonds | es |
dc.subject | Potential energy | es |
dc.subject | Quantum chemistry | es |
dc.title | Searching for double σ- And π-aromaticity in borazine derivatives | es |
dc.type | Artículo | es |
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