TY - JOUR
T1 - Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons
T2 - A Guided Approach
AU - Inostroza, Diego
AU - Leyva-Parra, Luis
AU - Yañez, Osvaldo
AU - Cooksy, Andrew L.
AU - Thimmakondu, Venkatesan S.
AU - Tiznado, William
N1 - Publisher Copyright:
© 2023 by the authors.
PY - 2023/9
Y1 - 2023/9
N2 - 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.
AB - 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.
KW - aromaticity
KW - chemical bonding analysis
KW - DFT computations
KW - global minima
KW - planar tetracoordinate carbon
KW - silicon-carbon clusters
UR - http://www.scopus.com/inward/record.url?scp=85172789267&partnerID=8YFLogxK
U2 - 10.3390/chemistry5030105
DO - 10.3390/chemistry5030105
M3 - Article
AN - SCOPUS:85172789267
SN - 2624-8549
VL - 5
SP - 1535
EP - 1545
JO - Chemistry (Switzerland)
JF - Chemistry (Switzerland)
IS - 3
ER -