Article
Characterization of the bis-silylated endofullerene Sc3N@C80.
Center for Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan.
Journal of the American Chemical Society (impact factor:
9.91).
09/2006;
128(30):9919-25.
DOI:10.1021/ja062233h
pp.9919-25
Source: PubMed
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Citations (0)
- Cited In (1)
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Article: Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes
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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.
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Keywords
adduct
bis-silylated product
dynamic behavior
Experimental results
NMR spectroscopy
photochemical reaction
single-crystal X-ray structure analysis
unique redox property