Table 2. Calculated Energy Values of PA with FP, CP, BP, and IP Compounds in Benzene Solvent at 298 K in Its Ground States with Singlet Symmetry, First-Order Hyperpolarizability (β), Polarizability (α), and Dipole Moment at the DFT/LANL2DZ Method.
| LANL2DZ IEFPCM, solvent: benzene parameters | PA + FP | PA + CP | PA + BP | PA + IP |
|---|---|---|---|---|
| EHOMO | –6.051 | –6.065 | –6.008 | –5.930 |
| ELUMO | –0.546 | –0.541 | –0.511 | –0.830 |
| ionization potential | 6.051 | 6.065 | 6.008 | 5.930 |
| electron affinity | 0.546 | 0.541 | 0.511 | 0.830 |
| EHOMO – ELUMO | 5.505 | 5.523 | 5.497 | 5.100 |
| electron negativity (χ) | 3.298 | 3.303 | 3.260 | 3.380 |
chemical
potential ( ) |
–3.298 | –3.303 | –3.260 | –3.380 |
absolute hardness ( ) |
2.752 | 2.762 | 2.749 | 2.550 |
| softness (S) | 0.182 | 0.181 | 0.182 | 0.196 |
| electrophilicity index (ω) | 1.976 | 1.975 | 1.933 | 2.240 |
| electronic charges (ΔNmax) | –0.600 | –0.598 | –0.593 | –0.663 |
| E(RB3LYP) (a.u) | –733.813 | –648.906 | –647.124 | –645.344 |
| dipole moment (Debye) | 8.082 | 8.390 | 8.146 | 7.781 |
| polarizability | 141.494 | 152.201 | 159.243 | 166.726 |
| hyperpolarizability | 290.374 | 183.069 | 224.850 | 325.979 |
| entropy (S) (cal/mol/K) | 139.218 | 144.317 | 152.384 | 146.783 |
| heat capacity (Cv) (cal/mol/K) | 58.746 | 59.600 | 65.892 | 60.089 |