Research Article
Isoflavones and Isoflavone Glycosides: Structural-Electronic Properties and Antioxidant Relations—A Case of DFT Study
Table 1
Optimized bond distances, bond angles (θ1), and dihedral angles (θ2) of studied compounds with B3LYP/6-311G(d) in gas and methanol mediums.
| | No. | Bond lengths | | 5 (O-H) | 7 (O-H) | 7 (O-C1″) | 6 (O-CH3) | 4′ (O-H) | 4′ (O-CH3) | Hydrogen bonds |
| | 1 | Gas | 1.337 | 1.357 | | | 1.364 | | 1.721 | | Methanol | 1.343 | 1.354 | | | 1.364 | | 1.714 | | 2 | Gas | 1.337 | 1.357 | | | | 1.362 | 1.721 | | Methanol | 1.343 | 1.354 | | | | 1.361 | 1.714 | | 3 | Gas | 1.338 | | 1.365 | | 1.365 | | 1.733 | | Methanol | 1.343 | | 1.365 | | 1.364 | | 1.720 | | 4 | Gas | 1.338 | | 1.365 | 1.364 | 1.365 | | 1.726 | | Methanol | 1.343 | | 1.362 | 1.370 | 1.364 | | 1.716 |
| | No. | Bond angles | Dihedral angles | | θ1 (C5-O-H) | θ1 (C7-O-H) | θ1 (C4′-O-H) | θ1 (C2-C3-C1′) | θ2 (C2-C3-C1′-C2′) |
| | 1 | Gas | 107.450 | 109.900 | 109.748 | 120.378 | 41.491 | | Methanol | 107.122 | 110.640 | 110.240 | 120.286 | 44.364 | | 2 | Gas | 107.459 | 109.886 | | 120.342 | 41.492 | | Methanol | 107.106 | 110.620 | | 120.273 | 44.440 | | 3 | Gas | 107.631 | | 109.726 | 120.316 | 41.531 | | Methanol | 107.791 | | 110.207 | 120.214 | 43.576 | | 4 | Gas | 107.631 | | 109.726 | 120.642 | 41.531 | | Methanol | 106.792 | | 110.241 | 120.189 | 44.128 |
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