title: Properties of the Only Thorium Fullerene, Th@C84, Uncovered.
abstract: Only 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 ThC84stoichiometric formula were studied comprising 24 IPR and 110 non-IPR Th@C84isomers as well as 9 ThC2@C82IPR 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.
authors.affiliation: Institute of Organic Chemistry and Biochemistry AS CR , v.v.i., Flemingovo náměstí 2, 166 10 Prague, Czech Republic.
authors.forename: Jakub
authors.identifier: http://orcid.org/0000-0001-6347-3022
authors.initials: J
authors.lastname: Kaminský
authors.affiliation: Center of Polymer Systems, University Institute, Tomáš Bat'a University in Zlín , Třída T. Bati, 5678, CZ-76001, Zlín, Czech Republic.
authors.forename: Jan
authors.identifier: http://orcid.org/0000-0003-3698-8236
authors.initials: J
authors.lastname: Vícha
authors.affiliation: Institute of Organic Chemistry and Biochemistry AS CR , v.v.i., Flemingovo náměstí 2, 166 10 Prague, Czech Republic.
authors.forename: Petr
authors.initials: P
authors.lastname: Bouř
authors.affiliation: Institute of Organic Chemistry and Biochemistry AS CR , v.v.i., Flemingovo náměstí 2, 166 10 Prague, Czech Republic.
authors.forename: Michal
authors.initials: M
authors.lastname: Straka