Characterization of the bis-silylated endofullerene Sc3N@C80.
ABSTRACT The photochemical reaction of Sc(3)N@C(80) with 1,1,2,2-tetramesityl-1,2-disilirane affords the adduct as a bis-silylated product. The adduct was characterized by NMR spectroscopy and single-crystal X-ray structure analysis. The dynamic behavior of the disilirane moiety and the encapsulated Sc(3)N cluster were also investigated. The unique redox property of the adduct is reported by means of CV and DPV. Experimental results were confirmed by density functional calculations.
Article: Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes[show abstract] [hide abstract]
ABSTRACT: Molecular memories ; metallofullerenes ; quantum computing ; molecular electronics ; computational nanotechnology ; fullerene scienceThe objects of fullerene science - fullerenes, metallofullerenes & other fullerene endohedrals, and nanotubes - are discussed in a wider context of nanoscience and nanotechnology applications for molecular memories and quantum computing. The emerging concepts are illustrated on C74-based endohedrals, especially Ca@C74, Ba@C74, and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. Special interest is paid to the enthalpy-entropy evaluations for estimations of the relative as well as absolute populations.European Nano Systems 2006, Paris, France, 14-15 December 2006, ENS 2006, Co-locating with Nano Transfer 2006, The 2nd Worshop on Nano Technology Transfer in Europe, p. 50-55.