Figure 4. Frontier orbitals (HOMO–LUMO) of the of La-MPBCP and
[La-MPBCP]+3complex calculated with the
PBE0-D3/def2-TZVP method.
Table 1 . N-La, N-C, N-N and La-H bond length and N-La-N bond
angle, adsorption energy (Eads ), energies of
frontier molecular orbitals (E HOMO,E LUMO, eV), HOMO-LUMO energy gaps (Eg ,
eV), calculated dipole moment (DM, Debye), global
hardness (η, eV), chemical potential (μ, eV), and global
electrophilicity index (ω, eV) of La-MPBCP and
[La-MPBCP]+3complex calculated with the
PBE0-D3/def2-TZVP method.