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Paramagnetic and theoretical study of Y₂@C₈₁N: an endohedral azafullerene radical



Paramagnetic and theoretical study of Y₂@C₈₁N: an endohedral azafullerene radical



Dalton Transactions 43(34): 12871-5



A metallofullerene radical Y2@C81N was synthesized and characterized by ESR spectroscopy and ab initio calculations. It was revealed that the molecule adopts an unique azafullerene C81N cage derived from C82-C(2v)(9), and two yttrium ions are entrapped to form the endohedral structure. The unpaired electron of Y2@C81N radical was calculated to mainly localize on the Y2 dimer, leading to large hyperfine coupling constants of 75.7 and 69.8 G for the two yttrium nuclei.

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Accession: 054861212

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PMID: 25019630

DOI: 10.1039/c4dt01074d


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