Paramagnetic and theoretical study of Y2@C81N: an endohedral azafullerene radical†
Abstract
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-C2v(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.