Table 1. The computed quantum chemical descriptors based on DFT and TDDFT calculations.
| HOMO (eV) | LUMO (eV) | E-gap (eV) | 1st excited state (eV) | Ionization potential (I) | Electro- affinity (A) | Chemical potential (μ) | Mulliken electro-negativity (χ) | Hardness (η) | Softness (S) | Electrophilicity index (ω) | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| D | −5.80 | −1.55 | 4.24 | 3.74 | 5.80 | 1.55 | −3.68 | 3.68 | 2.12 | 0.47 | 14.37 |
| DH+ | −8.47 | −4.54 | 3.92 | 3.49 | 8.47 | 4.55 | −6.51 | 6.51 | 1.96 | 0.51 | 41.55 |
| B(Ph)4− | −2.53 | 3.18 | 5.71 | 4.99 | 2.53 | −3.18 | 0.32 | −0.32 | 2.85 | 0.35 | 0.15 |
| DH–B(Ph)4 | −4.84 | −2.51 | 2.33 | 3.56 | 4.84 | 2.51 | −3.68 | 3.68 | 1.17 | 0.86 | 7.89 |