Si6C18: a bispentalene derivative with two planar tetracoordinate carbons

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dc.contributor.authorInostroza, Diego
dc.contributor.authorLeyva-Parra, Luis
dc.contributor.authorYañez, Osvaldo
dc.contributor.authorCruz, César J.
dc.contributor.authorGarza, Jorge
dc.contributor.authorGarcía, Víctor
dc.contributor.authorThimmakondu, Venkatesan S.
dc.contributor.authorCerón, María Luisa
dc.contributor.authorTiznado, William
dc.date.accessioned2024-11-27T13:14:41Z
dc.date.available2024-11-27T13:14:41Z
dc.date.issued2022-05-30
dc.description.abstractHere we show that substituting the ten protons in the dianion of a bispentalene derivative (C18H102 ) by six Si2+ dications produces a minimum energy structure with two planar tetracoordinate carbons (ptC). In Si6C18, the ptCs are embedded in the terminal C5 pentagonal rings and participate in a three-center, two-electron (3c-2e) SiptC-Si σ-bond. Our exploration of the potential energy surface identifies a triphenylene derivative as the putative global minimum. Nevertheless, robustness to Born–Oppenheimer molecular dynamics (BOMD) simulations at 900 and 1500 K supports bispentalene derivative kinetic stability. Chemical bonding analysis reveals ten delocalized π-bonds, which, according to Hückel's 4n + 2 π-electron rule, would classify it as an aromatic system. Magnetically induced current density analysis reveals the presence of intense local paratropic currents and a weakly global diatropic current, the latter agreeing with the possible global aromatic character of this specie.
dc.identifier.citationInternational Journal of Quantum Chemistry, Vol. 124, N°23 (2024) p. 1-9.
dc.identifier.doihttps://doi.org/10.1002/qua.27008
dc.identifier.issn1097-461X
dc.identifier.issne0020-7608
dc.identifier.orcidhttps://orcid.org/0000-0001-8662-8189
dc.identifier.urihttp://hdl.handle.net/20.500.12254/3926
dc.language.isoen
dc.publisherWiley
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subjectChemical bonding analysis
dc.subjectDFT computations
dc.subjectGlobal minimum
dc.subjectPlanar tetracoordinate carbon
dc.subjectSilicon-carbon clusters
dc.titleSi6C18: a bispentalene derivative with two planar tetracoordinate carbons
dc.typeArticle
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