Table 10.
Calculated electronic reactivity indices for ellagic, gallic and malic acids.
| Molecular parametersa | Ellagic | Gallic | Malic | ||||
|---|---|---|---|---|---|---|---|
| B3LYP | TD-B3LYPb | B3LYP | TD-B3LYPb | B3LYP | TD-B3LYPb | ||
| ELUMO | – | −1.847 | −3.91 | −1.056 | −3.158 | −0.232 | −2.657 |
| EHOMO | – | −6.086 | −8.723 | −5.986 | −8.603 | −7.333 | −10.219 |
| ΔE (ELUMO – EHOMO) | (ELUMO – EHOMO) | 4.239 | 4.813 | 4.930 | 5.444 | 7.101 | 7.562 |
| Ionization potential (IP) | – EHOMO | 6.086 | 8.723 | 5.986 | 8.603 | 7.333 | 10.219 |
| Electron affinity (EA) | – ELUMO | 1.847 | 3.91 | 1.056 | 3.158 | 0.232 | 2.657 |
| Electronegativity (χ) | (IP + EA)/2 | 3.967 | 6.317 | 3.521 | 5.881 | 3.55 | 6.438 |
| Chemical potential (μ) | −χ | −3.967 | −6.317 | −3.521 | −5.881 | −3.55 | −6.438 |
| Chemical hardness (η) | (IP-EA)/2 | 2.12 | 2.407 | 2.465 | 2.723 | 3.782 | 3.781 |
| Chemical softness (σ) | 1/ η | 0.472 | 0.415 | 0.406 | 0.367 | 0.264 | 0.264 |
| Global electrophilicity (ω) | χ2/2η | 3.712 | 8.289 | 2.515 | 6.351 | 1.666 | 5.417 |
| ΔN | (χmetal − χinh) /2(ηmetal + ηinh) | 0.500 | 0.288 | 0.508 | 0.308 | 0.418 | 0.228 |
aAll parameters in eV except ΔN is dimensionless quantity.
bAll values are corrected according to the procedure in Ref.55.