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The molecular properties of the investigated compounds using: DFT, B3LYP/6-31G (d,p). Results in vacuo.
| Molecule | 4MT | 2MA |
|---|---|---|
| E(HOMO) | −6.470 | −6.370 |
| E(LUMO) | −1.720 | 0.020 |
| ΔE | −4.750 | −6.390 |
| μ | 1.060 | 4.920 |
| IP | 6.470 | 6.370 |
| EA | 1.720 | −0.020 |
| χ | 4.095 | 3.175 |
| η | 2.375 | 3.195 |
| σ | 0.421 | 0.313 |
| ω | 0.237 | 3.788 |
All energies are in eV.
