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

This study scrutinizes the complexities of designing and exploring potential energy surfaces systems containing more than twenty atoms with planar tetracoordinate carbons (ptCs). To tackle this issue, we utilized an established design rule to a Naphtho [1,2-b:3,4-b′:5,6-b″:7,8-b′′′]tetrathiophene derivative computationally. process began substituting S CH− units, then replacing three sequential protons two Si2+ units in resultant polycyclic aromatic hydrocarbon polyanion. Despite not representing global minimum, newly designed Si8C22 system four ptCs provided valuable insights into strategic surface exploration. Our results underscore importance employing adequate methodologies confirm stability molecular structures hypercoordinate carbons.