| |
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. |
