Journal
INORGANIC CHEMISTRY
Volume 52, Issue 3, Pages 1275-1284Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic301794r
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Funding
- U.S. National Science Foundation [CHE-1011760]
- National Natural Science Foundation of China [21271162, 11274283, 11179039]
- Natural Science Foundation of Zhejiang Province of China [R12B010002, Y4090430]
- Advanced Light Source, Lawrence Berkeley Laboratory
- Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien [1011760] Funding Source: National Science Foundation
- Division Of Chemistry [1011760] Funding Source: National Science Foundation
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Sm@C-2v(3)-C-80 has been separated from the carbon soot produced by electrical arc vaporization of graphite rods doped with Sm2O3 and purified. Its structure has been determined by single crystal X-ray diffraction using cocrystals obtained from either Ni-II(octaethylporphyrin) (Ni-II(OEP)) to form Sm@C-2v(3)-C-80 center dot Ni-II(OEP).1.68-(toluene).0.32(benzene) or bis(ethylenedithio)-tetrathiafulvalene (ET) to produce Sm@C-2v(3)-C-80.ET.0.5(toluene). Thus, this study offers the first opportunity to compare a common endohedral fullerene in two different cocrystals. Both cocrystals provide consistent information on the basic structure of SmgC(2v)(3)-C-80 but show that the distribution of samarium ion sites inside the carbon cage depends upon whether Ni-II(OEP) or ET is present. The samarium ion is disordered in both structures, but the prominent sites lie slightly off the 2-fold symmetry axis of the cage. Computational studies at the B3LYP level indicate that Sm@C-2v(3)-C-80 is more stable than any of the other six isomers of Sm@C-80 that obey the isolated pentagon rule (IPR). The surface electrostatic potential of the interacting components in the cocrystals has been examined to identify factors responsible for the ordering of the fullerene cages. The regions of the NiII(OEP) or ET molecules that are closest to the fullerene display negative potential, while the corresponding regions of the endohedral fullerene show positive potential in a consistent fashion in both cocrystals.
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