|
NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
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
Fullerenes
Energy gap
Chemical shifts
Aromaticity
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]
|
|
