Table 6.
Electron transfer enthalpies (ETE) in kJ/mol obtained at M062X/6–311 + G** level of theory.
| bond | ETE | bond | ETE | ||||
|---|---|---|---|---|---|---|---|
| gas | ethanol | water | gas | ethanol | water | ||
| quercetin | quercetin-3-O-glucoside | ||||||
| 3′‒OH | 261.6 | 411.3 | 424.1 | 3′‒OH | 276.9 | 407.1 | 420.5 |
| 4′‒OH | 303.2 | 419.6 | 429.8 | 4′‒OH | 334.4 | 424.7 | 434.5 |
| 3‒OH | 268.9 | 403.7 | 416.3 | 5‒OH | 339.8 | 450.0 | 461.0 |
| 5‒OH | 312.8 | 448.6 | 460.4 | 7‒OH | 365.1 | 472.3 | 482.4 |
| 7‒OH | 339.2 | 467.6 | 478.1 | ||||
| quercetin-3′-O-glucoside | quercetin-5-O-glucoside | ||||||
| 4′‒OH | 335.5 | 425.9 | 436.1 | 3′‒OH | 270.1 | 409.0 | 422.5 |
| 3‒OH | 285.9 | 401.0 | 412.6 | 4′‒OH | 312.9 | 416.2 | 427.0 |
| 5‒OH | 328.2 | 449.0 | 460.0 | 3‒OH | 279.7 | 399.0 | 412.1 |
| 7‒OH | 354.6 | 468.9 | 478.2 | 7‒OH | 366.6 | 470.7 | 480.7 |
| quercetin-4′-O-glucoside | quercetin-7-O-glucoside | ||||||
| 3′‒OH | 336.8 | 446.7 | 456.7 | 3′‒OH | 265.6 | 409.3 | 422.2 |
| 3‒OH | 296.9 | 410.5 | 421.8 | 4′‒OH | 310.2 | 417.9 | 427.7 |
| 5‒OH | 328.3 | 448.5 | 459.4 | 3‒OH | 280.8 | 403.7 | 415.6 |
| 7‒OH | 356.2 | 469.6 | 479.2 | 5‒OH | 332.2 | 447.4 | 458.1 |