Research Article
Tautomerism in 11-Hydroxyaklavinone: A DFT Study
Table 6
The HOMO and LUMO energies (eV) and interfrontier energy gaps (Δε) of the structures considered.
| Structure | RB3LYP/6–31G(d) | RB3LYP/6–31G(d,p) | HOMO | LUMO | Δε | HOMO | LUMO | Δε |
| A1 | −5.93 | −2.99 | 2.93 | −5.91 | −3.00 | 2.91 | A2 | −5.99 | −3.44 | 2.55 | −5.99 | −3.44 | 2.55 | A3 | −6.22 | −3.31 | 2.90 | −6.21 | −3.32 | 2.90 | A4 | −5.92 | −3.37 | 2.55 | −5.92 | −3.38 | 2.54 | A5 | −6.15 | −3.24 | 2.91 | −6.14 | −3.25 | 2.89 | A6 | −6.00 | −3.44 | 2.55 | −6.00 | −3.44 | 2.55 |
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