Table 3. HOMO and LUMO Energy Values and Other Related Parameters of 2m, 2n, 2o, and 2p.
| compounds |
||||
|---|---|---|---|---|
| parameters (eV) | 2m | 2n | 2o | 2p |
| ELUMO | –0.114 34 | –0.117 32 | –0.126 83 | –0.107 87 |
| EHOMO | –0.224 92 | –0.228 57 | –0.230 21 | –0.211 53 |
| energy gap |EHOMO – ELUMO| | 0.110 58 | 0.111 25 | 0.103 38 | 0.103 66 |
| ionization potential (I = −EHOMO) | 0.224 92 | 0.228 57 | 0.230 21 | 0.211 53 |
| electron affinity (A = −ELUMO) | 0.114 34 | 0.117 32 | 0.126 83 | 0.107 87 |
| chemical hardness (η = (I – A)/2) | 0.055 29 | 0.055 62 | 0.051 69 | 0.051 83 |
| chemical softness (ζ = 1/2η) | 9.043 22 | 8.988 76 | 9.673 05 | 9.646 92 |
| electronegativity (χ = (I + A)/2) | 0.169 63 | 0.172 94 | 0.178 52 | 0.1597 |
| chemical potential (μ = −(I + A)/2) | –0.169 63 | –0.172 94 | –0.178 52 | –0.1597 |
| electrophilicity index (ω = μ2/2η) | 3.068 00 | 3.109 40 | 3.453 66 | 3.081 22 |