HOMO LUMO  
Species EHOMO NIa BZb SGc ELUMO NI BZ SG Eg
1 -6.54 85.5 14.4 0.1 -2.69 92.7 7.3 0.0 3.85
2 -6.54 84.4 14.2 1.4 -2.69 92.6 7.4 0.0 3.85
3 -6.41 4.9 0.0 95.1 -2.77 93.0 7.0 0.0 3.64
4 -6.81 53.6 8.5 37.9 -3.02 92.8 6.9 0.2 3.79
5 -6.59 83.8 13.4 2.8 -2.74 92.9 6.9 0.2 3.85
6 -6.44 1.9 0.1 98.1 -2.87 92.9 7.1 0.0 3.57
a NI: 1,8-naphthalimide moieties; b BZ: benzene moieties; c SG: substituent groups
Table1: The FMOs Energies EHOMO and ELUMO, HOMO–LUMO gaps (eV), and HOMOs and LUMOs Contributions (%) of 1–6.