Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach
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Archivos
Fecha
2023-09
Profesor/a Guía
Facultad/escuela
Idioma
en
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ISSN de la revista
Título del volumen
Editor
Multidisciplinary Digital Publishing Institute (MDPI)
Nombre de Curso
Licencia CC
CC BY 4.0 DEED
Attribution 4.0 International
Licencia CC
https://creativecommons.org/licenses/by/4.0/
Resumen
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.
Notas
INDEXACIÓN: SCOPUS.
Palabras clave
aromaticity, chemical bonding analysis, DFT computations, global minima, planar tetracoordinate carbon, silicon-carbon clusters
Citación
Chemistry (Switzerland), Volume 5, Issue 3, Pages 1535 - 1545, September 2023
DOI
10.3390/chemistry5030105