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

Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, Andrew L. Cooksy, Venkatesan S. Thimmakondu, William Tiznado

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1535-1545
Number of pages11
JournalChemistry (Switzerland)
Volume5
Issue number3
DOIs
Publication statusPublished - Sept 2023

Keywords

  • aromaticity
  • chemical bonding analysis
  • DFT computations
  • global minima
  • planar tetracoordinate carbon
  • silicon-carbon clusters

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Organic Chemistry
  • Inorganic Chemistry
  • Electrochemistry

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