Table 4.
Electronic parameters and reactivity descriptors.
| ELUMO (eV) | EHOMO (eV) | ΔE (eV) | A (eV) | I (eV) | η (eV) | δ (eV−1) | χ (eV) | Cp (eV) | ω (eV) | ΔN | μ (Debye) | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| L1, B3LYP (gas) | −2.16 | −5.89 | 3.72 | 5.89 | 2.16 | 1.86 | 0.53 | 4.02 | −4.02 | 4.35 | 0.79 | 3.49 |
| L1, B3LYP (HCl) | −2.19 | −6.06 | 3.86 | 6.06 | 2.19 | 1.93 | 0.51 | 4.12 | −4.12 | 4.40 | 0.74 | 5.08 |
| L1, M06-2X (gas) | −1.23 | −7.17 | 5.94 | 7.17 | 1.23 | 2.97 | 0.33 | 4.20 | −4.20 | 2.97 | 0.47 | 3.53 |
| L1, M06-2X (HCl) | −1.28 | −7.36 | 6.08 | 7.36 | 1.28 | 3.04 | 0.32 | 4.32 | −4.32 | 3.07 | 0.43 | 5.00 |
| L2, B3LYP (gas) | −1.99 | −5.73 | 3.73 | 5.73 | 1.99 | 1.86 | 0.53 | 3.86 | −3.86 | 3.99 | 0.83 | 3.57 |
| L2, B3LYP (HCl) | −2.06 | −5.88 | 3.81 | 5.88 | 2.06 | 1.90 | 0.52 | 3.97 | −3.97 | 4.14 | 0.79 | 4.60 |
| L2, M06-2X (gas) | −1.05 | −7.02 | 5.96 | 7.02 | 1.05 | 2.98 | 0.33 | 4.03 | −4.03 | 2.73 | 0.49 | 3.37 |
| L2, M06-2X (HCl) | −1.14 | −7.18 | 6.03 | 7.18 | 1.14 | 3.01 | 0.33 | 4.16 | −4.16 | 2.87 | 0.46 | 4.16 |