Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach

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dc.contributor.authorInostroza, Diego
dc.contributor.authorLeyva-Parra, Luis
dc.contributor.authorYañez, Osvaldo
dc.contributor.authorCooksy, Andrew L.
dc.contributor.authorThimmakondu, Venkatesan S.
dc.contributor.authorTiznado, William
dc.date.accessioned2023-11-07T16:48:56Z
dc.date.available2023-11-07T16:48:56Z
dc.date.issued2023-09
dc.descriptionINDEXACIÓN: SCOPUS.es
dc.description.abstractThis study scrutinizes the complexities of designing and exploring the potential energy surfaces of systems containing more than twenty atoms with planar tetracoordinate carbons (ptCs). To tackle this issue, we utilized an established design rule to design a Naphtho [1,2-b:3,4-b′:5,6-b″:7,8-b′′′]tetrathiophene derivative computationally. This process began with substituting S atoms with CH− units, then replacing three sequential protons with two Si2+ units in the resultant polycyclic aromatic hydrocarbon polyanion. Despite not representing the global minimum, the newly designed Si8C22 system with four ptCs provided valuable insights into strategic design and potential energy surface exploration. Our results underscore the importance of employing adequate methodologies to confirm the stability of newly designed molecular structures containing planar hypercoordinate carbons. © 2023 by the authors.es
dc.identifier.citationChemistry (Switzerland), Volume 5, Issue 3, Pages 1535 - 1545, September 2023es
dc.identifier.doi10.3390/chemistry5030105
dc.identifier.issn26248549
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/53862
dc.language.isoenes
dc.publisherMultidisciplinary Digital Publishing Institute (MDPI)es
dc.rights.licenseCC BY 4.0 DEED Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectaromaticityes
dc.subjectchemical bonding analysises
dc.subjectDFT computationses
dc.subjectglobal minimaes
dc.subjectplanar tetracoordinate carbones
dc.subjectsilicon-carbon clusterses
dc.titleExploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approaches
dc.typeArtículoes
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