Abstract
The equilibrium geometries and relative stabilities of the 19 possible isomers of C 84O were studied using density functional theory (DFT) at B3LYP/6-31G level. The most stable geometry of C 84O at the ground state has been found to be 8,9-C 84O, where the oxygen atom is added to the 6/6 bond and an annulene-like structure is formed. Based on the optimized geometries at B3LYP/6-31G level, the 13C chemical shifts and nucleus independent chemical shifts (NICS) of the isomers for C 84O were calculated at B3LYP/6-31G level. Compared with those of C 84 ( D 2 d ), the chemical shifts of the bridged carbon atoms in 8,9-C 84O are changed upfield. The isomers of C 84O with the annulene-like structures are more aromatic than those with the epoxy structures. The dependence of the NICS values in 8,9-C 84O on the distance of the helium atom from the cage center toward the hexagon or pentagon was also explored.
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