Fig. 2: Molecular studies for ThY@C2n (2n = 72 and 78).
From: Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes
a and c ORTEP drawings of ThY@D2(10611)-C72 and ThY@D3h(5)-C78 with the co-crystallized NiII(OEP) molecule. Only the major cage orientations and metal sites, Th1 (green) and Y1 (blue) are shown. Solvent molecules and hydrogen atoms are omitted for clarity. b and d Relative positions of the major Th1/Y1 unit localized in a region of the fullerene cage. Metal-cage, metal-centroid, and metal-metal distances (in Å) are indicated. e Isosurface (±0.002 au) of the spin density distribution for ThY@D3h(5)-C78. f ESR X-band spectra measured for a CS2 solution of ThY@D3h(5)-C78 under different temperatures (in K) with simulated results represented with smooth solid lines. Calculated (Calc.) EPR spectrum at the DFT level is also plotted, which is downfield 45 G shifted.
