Calculated quantum chemical parameters (in eV) of FTCA, 2-AP and (FTCA)−(2-AP)+ salt using DFT/B3LYP-D3 method in the solution phase.
| Parameters | FTCA | 2-AP | (FTCA)−(2-AP)+ salt |
|---|---|---|---|
| E LUMO | −0.4 | −1.14 | −2.01 |
| E HOMO | −7.77 | −6.37 | −7.27 |
| ΔEg (ELUMO − EHOMO) | 7.37 | 5.23 | 5.26 |
| Minimum SCF energy (kcal mol−1) | −619 368.66 | −200 673.46 | −820 087.24 |
| Dipole moment (Debye) | 1.74 | 0.06 | 11.72 |
| Ionization potential (I) | 7.77 | 6.37 | 7.27 |
| Electron affinity (A) | 0.4 | 1.14 | 2.01 |
| Chemical hardness (η) | 3.685 | 2.615 | 2.63 |
| Chemical softness (S) | 0.136 | 0.191 | 0.190 |
| Electronegativity (χ) | 4.085 | 3.755 | 4.64 |
| Electronic chemical potential (μ) | −4.085 | −3.755 | −4.64 |
| Electrophilicity index (ω) | 2.269 | 2.693 | 4.090 |