The relative stabilities of the nine possible isomers for C80O based on C80(D5d) were investigated via density function theory (DFT) at B3LYP/6-31G(d) level. The most stable geometry of C80O is predicted to be 23,24-C80O, where an annulene-like structure is formed. The stretching vibration frequencies of the C=C bonds in the IR spectrum of C80O compared with those of the C=C bonds in the IR spe...

We present a full analytical solution of the multiconfigurational strongly correlated mixed-valence problem corresponding to the N-Hubbard ring filled with N-1 electrons, and infinite on-site repulsion. While the eigenvalues and the eigenstates of the model are known already, analytical determination of their degeneracy is presented here for the first time. The full solution, including degenera...

Fluorinated anti-fluorenacenedione 6 was newly synthesized by oxidation of a dehydro[12]annulene fused with tetrafluorobenzene 4. X-Ray crystallography of 6 demonstrated a totally planar structure and shorter intramolecular distances for F ... I, F ... O, and I ... O than the corresponding sums of van der Waals (vdW) radii. In the packing structure, molecules are arranged in a pi-stacked motif,...

Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon gives a finite model system representing systems on the pathway from graphene to the graphane modification of the graphene sheet. Calculations at the DFT and coupled Hartree-Fock levels confirm that sp2 cycles of bare carbon centres isolated by selective hydrogenation retain the essentially planar geom...