Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed

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

Diego Inostroza
ORCID logo ,
Luis Leyva-Parra
ORCID logo ,
Osvaldo Yañez
ORCID logo ,
Andrew L. Cooksy
ORCID logo ,
Venkatesan S. Thimmakondu
* ORCID logo ,
William Tiznado
* ORCID logo
Version 1 : Received: 12 June 2023 / Approved: 13 June 2023 / Online: 13 June 2023 (04:30:10 CEST)

A peer-reviewed article of this Preprint also exists.

Inostroza, D.; Leyva-Parra, L.; Yañez, O.; Cooksy, A.L.; Thimmakondu, V.S.; Tiznado, W. Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach. Chemistry 2023, 5, 1535-1545. Inostroza, D.; Leyva-Parra, L.; Yañez, O.; Cooksy, A.L.; Thimmakondu, V.S.; Tiznado, W. Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach. Chemistry 2023, 5, 1535-1545.

Abstract

This study scrutinizes the complexities of designing and exploring the potential energy surface (PES) 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:4,3-b′:5,6-b′′:8,7-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 PES exploration. Our results underscore the importance of employing adequate methodologies to confirm the stability of newly designed molecular structures containing planar hypercoordinate carbons.

Keywords

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

Subject

Chemistry and Materials Science, Theoretical Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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