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Title: Theoretical studies on the stability and spectroscopy of C<sub>82</sub>O<sub>2</sub> based on C<sub>82</sub> (<i style="">C</i><sub>3<i style="">v</i></sub>)
Authors: Wang, Y
Zhang, H
Yuan, S
Wu, S
Keywords: Theoretical chemistry
Energy gap
Chemical shifts
Density function theory
NMR spectroscopy
Electronic structure
Issue Date: Aug-2010
Publisher: CSIR
Abstract: The equilibrium geometries of the twenty possible isomers of C<sub>82</sub>O<sub>2</sub> have been studied using density function theory. The most stable isomer of C<sub>82</sub>O<sub>2</sub> has been found to be 32,56,31,53-C<sub>82</sub>O<sub>2</sub>, where the annulene-like structures are formed. The energy gaps of the C<sub>82</sub>O<sub>2</sub> isomers are basically wider than that of C<sub>82 </sub>(<i style="">C</i><sub>3<i style="">v</i></sub>) due to the high stability of C<sub>82</sub>O<sub>2</sub>. The chemical shifts of the bridged carbon atoms in C<sub>82</sub>O<sub>2</sub> have been changed upfield in contrast to those of the corresponding carbon atoms in C<sub>82 </sub>(<i style="">C</i><sub>3<i style="">v</i></sub>) since the electronic density around these carbon atoms increases due to the addition of the oxygen atoms. Most of the isomers<sub> </sub>with annulene-like structures of C<sub>82</sub>O<sub>2 </sub>are weakly aromatic, while those with epoxy structures are highly aromatic. The C<sub>82</sub>O<sub>2</sub> isomers with wide energy gaps show high aromaticity.
Description: 1016-1022
Appears in Collections:IJC-A Vol.49A(08) [August 2010]

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