Capturing the labile fullerene[50] as C50Cl10.

State Key Laboratory for Physical Chemistry of Solid Surfaces and Department of Chemistry, Xiamen University, Xiamen, 361005, China.
Science (Impact Factor: 31.2). 05/2004; 304(5671):699. DOI: 10.1126/science.1095567
Source: PubMed
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    ABSTRACT: Complex chemical compounds found as minerals or synthesized in labs evidenced a multi-shell structure. Also, fullerenes aggregate, randomly or following a well-defined geometry, in multi-shells. The way of space filling differs as a function of the dimensions and shape of the composing small cages. In this paper an attempt to build and evaluate the stability of several fullerene aggregates is made. The results show multi-shell covalently bonded structures with stability comparable to that of C60, the reference fullerene in nanoscience. The calculations were made at the DFTB and DFT levels of theory.
    Physical Chemistry Chemical Physics 02/2014; · 4.20 Impact Factor
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    ABSTRACT: Although all the pure-carbon fullerene isomers above C60 reported to date comply with the isolated pentagon rule (IPR), non-IPR structures, which are expected to have different properties from those of IPR species, are obtainable either by exohedral modification or by endohedral atom doping. This report describes the isolation and characterization of a new endohedral metallofullerene (EMF), La2 @C76 , which has a non-IPR fullerene cage. The X-ray crystallographic result for the La2 @C76 /[Ni(II) (OEP)] (OEP=octaethylporphyrin) cocrystal unambiguously elucidated the Cs (17 490)-C76 cage structure, which contains two adjacent pentagon pairs. Surprisingly, multiple metal sites were distinguished from the X-ray data, which implies dynamic behavior for the two La(3+) cations inside the cage. This dynamic behavior was also corroborated by variable-temperature (139) La NMR spectroscopy. This phenomenon conflicts with the widely accepted idea that the metal cations in non-IPR EMFs invariably coordinate strongly with the negatively charged fused-pentagon carbons, thereby providing new insights into modern coordination chemistry. Furthermore, our electrochemical and computational studies reveal that La2 @Cs (17 490)-C76 has a larger HOMO-LUMO gap than other dilanthanum-EMFs with IPR cage structures, such as La2 @D3h (5)-C78 and La2 @Ih (7)-C80 , which implies that IPR is no longer a strict rule for EMFs.
    Chemistry 12/2013; 19(50):17125-30. · 5.93 Impact Factor
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    Fullerenes Nanotubes and Carbon Nanostructures 04/2015; 23(5):399-405. · 0.76 Impact Factor

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