Table 8 Frontier molecular orbital energy and reactivity characteristics for 2a, 1c and 2c
Property | 2a | 1c | 2c |
|---|---|---|---|
HOMO | − 0.2 | − 0.2 | − 0.2 |
LUMO | − 0.07 | − 0.07 | − 0.06 |
Energygap ∆E (LUMO–HOMO) | 0.13 | 0.13 | 0.14 |
Ionization Energy (I = εHOMO = − HOMO) | 0.2 | 0.2 | 0.2 |
Electron Affinity (A = εLUMO = − LUMO) | 0.07 | 0.07 | 0.06 |
Global Hardness (η = (I− A)/2) | 0.07 | 0.07 | 0.07 |
Global Softness (s = 1/η) | 14.3 | 14.3 | 14.3 |
Chemical Potential(μ = − (I + A)/2) | − 0.14 | − 0.14 | − 0.14 |
Electronegative(χ = − μ) | 0.14 | 0.14 | 0.14 |
Electrophilicity Index (ω = μ2/2η) | 0.14 | 0.14 | 0.14 |
Nucleophilicity Index (N = 1/ω) | 7.14 | 7.14 | 7.14 |