A quantum chemical study of the Fe@C60 endocomplex

Resumo

At the DFT (U)PBE0/cc-pVDZ level the structural parameters of a hypothetical Fe@C₆₀ endocomplex are determined. The (A₁//C_3v)–Fe@C₆₀ state characterized by the electron spin square of 3.07 au, the free valence of 4.15, the dipole moment of 1.15 D, and the 172 pm Fe nuclear shift relative to the center of inertia of С₆₀ corresponds to the energy minimum. The Stone–Wales rearrangement in the quasi-triplet state increases the endocomplex energy by 1.56 eV and by 0.79 eV in the quasi-quintet state.