Are neutral oxocarbons stable?
A set of novel oligomeric polycyclic neutral oxocarbons has been computed at the B3LYP level of density functional theory. On the basis of the calculated dissociation enthalpies, the most stable structures are C(9)O(9) and C(12)O(12) with benzene-like central ring, in agreement with the experimental finding, and the enhanced stability is due to their aromaticity. Several other oxocarbons also have been identified as stable and are targets for further experimental investigations.
Jiao
Haijun
H
Department of Chemistry, Shanxi Normal University, Linfen, Shanxi, 041004, China. hjiao@ifok.uni-rostock.de
Wu
Hai-Shun
HS