Figure 8
Calculated energy level scheme for the Kohn-Sham orbitals between HOMO-4 to LUMO+4 of 1a-4b and the associated DFT calculated HOMO-LUMO energy gap (in eV) and electron density contour plots for 1a-4a (0.002 e bohr−3).
The contour plots for 1b-4b mirror those of 1a-4a.
