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dc.contributor.authorMacleod-Carey, Desmond
dc.contributor.authorMuñoz-Castro, Alvaro
dc.date.accessioned2022-07-12T21:14:47Z
dc.date.available2022-07-12T21:14:47Z
dc.date.issued2021-12
dc.identifier10.3390/chemistry3040097
dc.identifier.issn26248549
dc.identifier.urihttps://hdl.handle.net/20.500.12728/10094
dc.description.abstractThe experimentally characterized hexamethylbenzene dication C6 (CH3 )62+ shows a pentagonal-pyramidal structure involving a carbon-capped five-membered ring. The structural characterization of this hypercoordination (or hypervalency) gives rise if the aromatic behavior re-mains in the resulting pentagon ring. Here, we investigated the induced magnetic field of C6 (CH3 )6 2+ to gain a deeper understanding of the resulting non-classical structural situation in a representative pentagonal-pyramidal structure. Our results support the view of a C5 (CH3 )5− /CCH33+ structure, depicting a π-aromatic pentamethylcyclopentadienyl anion with a 6π-electron kernel, with a capped carbon which does not decrease the characteristic shielding cone property of the aromatic ring. Hence, carbon-capped rings are suggested to retain the aromatic behavior from the former aromatic ring. We expect that the analysis of both the overall magnetic response and NMR chemical shifts may be informative to unravel the characteristic patterns in the formation of hypervalent carbon atoms involving non-classical chemical environments.es_ES
dc.language.isoenes_ES
dc.publisherMDPIes_ES
dc.subjectaromaticityes_ES
dc.subjectcarbones_ES
dc.subjectDFTes_ES
dc.subjecthypercoordinationes_ES
dc.subjectshieldinges_ES
dc.titleOn the Aromaticity and13 C-NMR Pattern of Pentagonal-Pyramidal Hexamethylbenzene Dication [C6 (CH3 )6 ]2+: A {C5 (CH3 )5 }− –{CCH3 }3+ Aggregatees_ES
dc.typeArticlees_ES


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