Journal
INORGANIC CHEMISTRY
Volume 58, Issue 3, Pages 2177-2182Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.8b03313
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- NSFC [51472095, 51672093, 51772111, 51602097]
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Two Er@C-82 isomers have been isolated and unambiguously characterized as Er@C-2v(9)-C-82 and Er@C-s(6)-C-82, respectively, by single-crystal X-ray diffraction. Er@C-s(6)-C-82 is identified as a dimeric structure in the crystalline state, but dimerization does not occur for Er@C-2v(9)-C-82 under identical crystallization conditions, indicating a cage-symmetry-induced dimerization process. Density functional theory calculations reveal that the major unpaired spin resides on a special C atom of Er@C-s(6)-C-82, which leads to regioselective dimerization. Calculations also found that the dimeric structure of Er@C-s(6)-C-82 center dot Ni(OEP) is much more stable than the two monomers, suggesting a thermodynamically favorable dimerization process. Vis-near-IR spectrometric and electrochemical results demonstrate that the electronic structure of Er@C-82 isomers is Er3+@C-82(3-), instead of the theoretically proposed Er2+@C-82(2-).
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