Research Article
Isoflavones and Isoflavone Glycosides: Structural-Electronic Properties and Antioxidant Relations—A Case of DFT Study
Table 3
Gas phase reaction enthalpies at 298 K for radicals of the studied compounds at B3LYP/6-311G(d) level of theory (in kcal/mol).
| Compounds | HAT BDE | IP | PDE | SET-PT (IP + PDE) | PA | ETE | SPLET (PA + ETE) |
| 1 | | 168.30 | | | | | | 5-OH | 94.26 | | 241.66 | 409.96 | 347.07 | 62.89 | 409.96 | 7-OH | 83.84 | | 231.36 | 399.66 | 329.68 | 70.02 | 399.70 | 4′-OH | 77.09 | | 224.49 | 392.79 | 337.90 | 55.89 | 393.79 | 2 | | 165.79 | | | | | | 5-OH | 94.26 | | 244.19 | 409.98 | 347.40 | 62.57 | 409.97 | 7-OH | 83.76 | | 233.68 | 399.47 | 330.00 | 69.62 | 399.62 | 3 | | 164.76 | | | | | | 5-OH | 94.14 | | 245.09 | 409.85 | 348.02 | 61.83 | 409.85 | 4′-OH | 76.89 | | 227.84 | 392.60 | 338.11 | 54.49 | 392.60 | 4 | | 157.17 | | | | | | 5-OH | 85.11 | | 243.72 | 400.89 | 345.63 | 55.19 | 400.82 | 4′-OH | 76.85 | | 235.42 | 392.69 | 338.22 | 54.29 | 392.51 |
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