title: Sc2C2@C80 rather than Sc2@C82: templated formation of unexpected C2v(5)-C80 and temperature-dependent dynamic motion of internal Sc2C2 cluster.
abstract: Unambiguous X-ray crystallographic results of the carbene adduct of Sc(2)C(82) reveal a new carbide cluster metallofullerene with the unexpected C(2v)(5)-C(80) cage, that is, Sc(2)C(2)@C(2v)(5)-C(80). More interestingly, DFT calculations and NMR results disclose that the dynamic motion of the internal Sc(2)C(2) cluster depends strongly on temperature. At 293 K, the cluster is fixed inside the cage with two nonequivalent Sc atoms on the mirror plane, thereby leading to C(s) symmetry of the whole molecule. However, when the temperature increases to 413 K, the (13)C and (45)Sc NMR spectra show that the cluster rotates rapidly inside the C(2v)(5)-C(80) cage, featuring two equivalent Sc atoms and weaker metal-cage interactions.
authors.affiliation: Center for Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, Ibaraki, Japan.
authors.forename: Hiroki
authors.initials: H
authors.lastname: Kurihara
authors.forename: Xing
authors.initials: X
authors.lastname: Lu
authors.forename: Yuko
authors.initials: Y
authors.lastname: Iiduka
authors.forename: Naomi
authors.initials: N
authors.lastname: Mizorogi
authors.forename: Zdenek
authors.initials: Z
authors.lastname: Slanina
authors.forename: Takahiro
authors.initials: T
authors.lastname: Tsuchiya
authors.forename: Takeshi
authors.initials: T
authors.lastname: Akasaka
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase