Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 868, Issue 1-3, Pages 71-77Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2008.08.007
Keywords
C84O; Energy gap; Chemical shift; NICS; B3LYP/6-31G
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The equilibrium geometries and relative stabilities of the 19 possible isomers Of C84O were studied using density functional theory (DFT) at B3LYP/6-31G level. The most stable geometry Of C84O at the ground state has been found to be 8,9-C84O, 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 C-13 chemical shifts and nucleus independent chemical shifts (NICS) of the isomers for C84O were calculated at B3LYP/6-31G level. Compared with those of C-84 (D-2d), the chemical shifts of the bridged carbon atoms in 8,9-C84O are changed upfield. The isomers Of C84O with the annulene-like structures are more aromatic than those with the epoxy structures. The dependence of the NICS values in 8,9-C84O on the distance of the helium atom from the cage center toward the hexagon or pentagon was also explored. (C) 2008 Elsevier B.V. All rights reserved.
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