Electronic structures and magnetic properties of Sc2YN@C80(CF3)2 dimer

Abstract

Electronic structures and magnetic properties of a Sc2YN@C80(CF3)2 dimer, a Sc3N@C80(CF3)2 dimer, and Sc2YN@C80(CF3)2 were investigated by quantum calculation using the density functional theory. The effect of the perturbation of dimerization on the electronic structure was based on the distorted molecular structure of the electron density distribution with an s,p,d-hybrid orbital at decreasing energy levels near the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Magnetic parameters of the isotropic chemical shifts of 14N, 45Sc, and 13C-NMR in 14N, 45Sc, and 13C atoms on the fullerene cage were calculated. The chemical shifts of 45Sc and 14N atoms in a dimer were due to the dipole–dipole and nuclear quadrupole interactions generated by an electrostatic potential with a slight modified electron density distribution and an atomic charge around a nucleus.