Nature of the interaction of paramagnetic atoms (A = ⁴N,⁴P,³O,³S) with π systems and C₆₀: A theoretical investigation of A⋯C₆H₆ and endohedral fullerenes A @ C₆₀

The nature of interaction of paramagnetic atoms (A = ⁴N, ⁴P, ³O, ³S) with benzene and C₆₀ in the endohedral fullerenes was examined using theoretical calculations. All the calculations were carried out using a single reference unrestricted Hartree-Fock wave function. Theoretical investigations were carried out using semiempirical or density functional methods. The calculated binding energies indicated that these paramagnetic complexes were relatively more stable than the corresponding rare-gas complexes.