Hyperfine structure of Sc@C82 from ESR and DFT

The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C-82 are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we can relate their principal axes to the coordinate frame of the molecule, finding that the g-tensor is not axially symmetric. The Sc bond with the cage is partly covalent and partly ionic. Most of the electron spin density is distributed around the carbon cage, but 5% is associated with the scandiurn d(yz) orbital, and this drives the observed anisotropy.