Inostroza, DiegoLeyva-Parra, LuisYañez, OsvaldoCooksy, Andrew L.Thimmakondu, Venkatesan S.Tiznado, William2023-11-072023-11-072023-09Chemistry (Switzerland), Volume 5, Issue 3, Pages 1535 - 1545, September 202326248549https://repositorio.unab.cl/xmlui/handle/ria/53862INDEXACIÓN: SCOPUS.This 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.enaromaticitychemical bonding analysisDFT computationsglobal minimaplanar tetracoordinate carbonsilicon-carbon clustersArtículoCC BY 4.0 DEED Attribution 4.0 International10.3390/chemistry5030105