jp7b00346_si_001.pdf (758.19 kB)
Download fileProperties of the Only Thorium Fullerene, Th@C84, Uncovered
journal contribution
posted on 2017-04-04, 00:00 authored by Jakub Kaminský, Jan Vícha, Petr Bouř, Michal StrakaOnly
a single thorium fullerene, Th@C84, has been reported
to date (Akiyama, K.; et al. J. Nucl. Radiochem. Sci. 2002, 3, 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@C84. Series of molecular structures satisfying the ThC84 stoichiometric
formula were studied comprising 24 IPR and 110 non-IPR Th@C84 isomers as well as 9 ThC2@C82 IPR isomers.
The lowest energy structure is Th@C84-Cs(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@C84-Cs(10) were predicted to guide the future
experimental efforts in identification of this compound.