Carbon-[ n ]Triangulenes and Sila-[ n ]Triangulenes: Which Are Planar?
António J C VarandasPublished in: The journal of physical chemistry. A (2023)
Using our recently suggested concept of a quasi-molecule ("tile") and, in the case of the planarity here at stake, its generalization to larger than tetratomics, we explain why carbon [ n ]triangulenes tend to be planar, while hybrids, where just a few or even all a - or b -type carbon atoms are silicon-substituted (sila-[ n ]triangulenes), tend to be planar/nonplanar when compared with the unsubstituted carbon-[ n ]triangulenes. Because other spin states of the parent carbon- and sila-[ n ]triangulenes tend to correlate with the same tiles, it is conjectured that no structural changes are expected to depend on their spin state. Other polycyclic and sila-compounds are also discussed.