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IJC-A Vol.49A(08) [August 2010] >

Title: Theoretical studies on the stability and spectroscopy of C82O2 based on C82 (C3v)
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 C82O2 have been studied using density function theory. The most stable isomer of C82O2 has been found to be 32,56,31,53-C82O2, where the annulene-like structures are formed. The energy gaps of the C82O2 isomers are basically wider than that of C82 (C3v) due to the high stability of C82O2. The chemical shifts of the bridged carbon atoms in C82O2 have been changed upfield in contrast to those of the corresponding carbon atoms in C82 (C3v) since the electronic density around these carbon atoms increases due to the addition of the oxygen atoms. Most of the isomers with annulene-like structures of C82O2 are weakly aromatic, while those with epoxy structures are highly aromatic. The C82O2 isomers with wide energy gaps show high aromaticity.
Page(s): 1016-1022
Source:IJC-A Vol.49A(08) [August 2010]

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