10.1021/acs.jpca.7b00346.s001
Jakub Kaminský
Jakub
Kaminský
Jan Vícha
Jan
Vícha
Petr Bouř
Petr
Bouř
Michal Straka
Michal
Straka
Properties of the Only Thorium Fullerene, Th@C<sub>84</sub>, Uncovered
American Chemical Society
2017
UV
C 82 IPR isomers
24 IPR
9 ThC 2
NMR chemical shifts
absorption spectra
ThC 84 stoichiometric formula
Thorium Fullerene
XANES
X-ray absorption
oxidation state IV
energy structure
singlet ground state
edge structure
thorium fullerene
2017-04-04 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Properties_of_the_Only_Thorium_Fullerene_Th_C_sub_84_sub_Uncovered/4873562
Only
a single thorium fullerene, Th@C<sub>84</sub>, has been reported
to date (Akiyama, K.; et al. <i>J. Nucl. Radiochem. Sci.</i> <b>2002</b>, <i>3</i>, 151–154). Although
the system was characterized by UV–vis and XANES (X-ray absorption
near edge structure) spectra, its structure and properties remain
unknown. In this work we used the density functional calculations
to identify molecular and electronic structure of the Th@C<sub>84</sub>. Series of molecular structures satisfying the ThC<sub>84</sub> stoichiometric
formula were studied comprising 24 IPR and 110 non-IPR Th@C<sub>84</sub> isomers as well as 9 ThC<sub>2</sub>@C<sub>82</sub> IPR isomers.
The lowest energy structure is Th@C<sub>84</sub><i>-C</i><sub><i>s</i></sub>(10) with the singlet ground state.
Its predicted electronic absorption spectra are in agreement with
the experimentally observed ones. The bonding between the cage and
Th was characterized as polar covalent with Th in formal oxidation
state IV. The NMR chemical shifts of Th@C<sub>84</sub><i>-C</i><sub><i>s</i></sub>(10) were predicted to guide the future
experimental efforts in identification of this compound.