Figure 2. Selected frontier molecular orbitals (isovalue of 0.04 au) in both states, spin density distribution (isovalue of 0.004 au) in triplet C20F20@K@C20F20@K@C20F20. a) singlet and b) triplet state.
Table 2. Natural popular analysis (NPA, |e|) charge and Dipole moments (μx. D ) of C20F20@K@C20F20@K@C20F20under different external electric fields (EEFs ).