title: Theoretical study on experimentally detected Sc2S@C84.
abstract: Sc(2)S@C(84) has recently been detected but not structurally characterized.1 Density functional theory calculations on C(84) and Sc(2)S@C(84) show that the favored isomer of Sc(2)S@C84 shares the same parent cage as Sc(2)C2@C(84), whereas Sc(2)S@C(84):51383, which violates the isolated-pentagon rule, is the second lowest energy isomer with the widest HOMO-LUMO gap and shows high kinetic stability. The analysis shows that Sc(2)S@C(84):51575 is favored when the temperature exceeds 2,800 K and it can transform into the most favorable isomer Sc(2)S@C(84):51591. Molecular orbital analysis indicates that both Sc(2)S and Sc(2)C(2) formally transfer four electrons to the cage, and quantum theory of atoms in molecules analysis demonstrates that there is a covalent interaction between Sc(2)S and C(84):51591. The IR spectra of Sc(2)S@C(84) are provided to aid future structural identification.
authors.affiliation: Southwest University, School of Chemistry & Chemical Engineering, Beibei, Chongqing, 400715 (China), Fax: (+) 86-23-68254000.
authors.forename: Chong
authors.initials: C
authors.lastname: Zhao
authors.forename: Dan
authors.initials: D
authors.lastname: Lei
authors.forename: Li-Hua
authors.initials: LH
authors.lastname: Gan
authors.forename: Zhu-Xia
authors.initials: ZX
authors.lastname: Zhang
authors.forename: Chun-Ru
authors.initials: CR
authors.lastname: Wang
keywords: density functional calculations; fullerenes; molecular orbitals; quantum chemistry; scandium