Table 3 The basis set DFT/6-311 + G (d, p) and the B3LYP and CAM-B3LYP models of the PE were used to calculate HOMO and LUMO energies as well as the energy gap between HOMO-LUMO \(\:\left(\mathbf{E}\mathbf{g}\right)\) in eV at various states and solvents.
Parameters(eV) | Neutral State | Anion State | ||||||
|---|---|---|---|---|---|---|---|---|
Gaseous Phase | Water Solvent Phase | Gaseous Phase | Water Solvent Phase | |||||
B3LYP | CAM-B3LYP | B3LYP | CAM-B3LYP | B3LYP | CAM-B3LYP | B3LYP | CAM-B3LYP | |
HOMO (alpha) | − 6.09 | − 7.5 | − 6.28 | − 7.87 | − 2.7 | 1.16 | − 1.6 | − 2.82 |
LUMO (alpha) | − 0.43 | 0.51 | − 0.63 | 0.46 | 1.69 | 3.24 | 0.051 | 0.86 |
HOMO (beta) | – | – | – | – | − 2.58 | − 4.01 | − 5.35 | − 6.63 |
LUMO (beta) | – | – | – | – | 2.48 | 3.22 | 0.002 | 0.83 |
Energy gap(alpha) | 5.66 | 8.01 | 5.65 | 8.33 | 4.39 | 2.08 | 1.65 | 3.69 |
Energy gap(beta) | – | – | – | – | 5.06 | 7.23 | 5.35 | 7.46 |
