MCSCF calculations are performed in order to determine the exchange coupling between the 2p electrons of the N atom and the LUMOs of the fullerene cage in the case of mono- and tri-anions of N@C60. The exchange couplings provided our calculations are in the range of 1.5 meV which is large compared to the hyperfine interaction. The strong coupling can explain the missing EPR signal of the nitrogen in paramagnetic anions.
- Exchange coupling
ASJC Scopus subject areas
- Physical and Theoretical Chemistry