Table 1. Comparison of Quantum Chemical Descriptorsa (in eV) of Blumeatin to Various Flavonoids.
| compd | EHOMO | ELUMO | ΔE | I | A | χ | η | μ | ω | ε | s | ref |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| blumeatin | –6.56 | –1.73 | –4.84 | 6.32 | 1.48 | 3.90 | 2.42 | –3.90 | 3.14 | –9.44 | 0.21 | this work |
| quercetin | –5.03 | –2.49 | –2.54 | 5.03 | 2.49 | 3.76 | 1.27 | –3.76 | 5.57 | –4.78 | 0.39 | (77) |
| quercetin | –5.88 | –2.10 | –3.78 | 5.88 | 2.10 | 3.99 | 1.89 | –3.99 | 4.21 | –7.54 | 0.26 | (78) |
| taxifolin | –5.44 | –2.46 | –2.98 | 5.44 | 2.46 | 3.95 | 1.49 | –3.95 | 5.24 | –5.89 | 0.34 | (78) |
| luteolin | –5.93 | –1.67 | –4.26 | 5.93 | 1.67 | 3.80 | 2.13 | –3.80 | 3.39 | –8.09 | 0.23 | (79) |
| gallic acid | –1.23 | 0.24 | –1.47 | 1.23 | –0.24 | 0.50 | 0.74 | –0.50 | 0.17 | –0.36 | 0.68 | (80) |
| betulinic acid | –6.47 | 0.17 | –6.64 | 6.47 | –0.17 | 3.15 | 3.32 | –3.15 | 1.49 | –10.46 | 0.15 | (80) |
| lupeol | –6.31 | 0.76 | –7.07 | 6.31 | –0.76 | 2.78 | 3.54 | –2.78 | 1.09 | –9.81 | 0.14 | (80) |
| procyanidin | –0.04 | 0.02 | –0.06 | 0.04 | –0.02 | 0.01 | 0.03 | –0.01 | 0.00 | 0.00 | 16.67 | (80) |
| foeniculin | –0.34 | –0.16 | –0.18 | 0.34 | 0.16 | 0.25 | 0.09 | –0.25 | 0.35 | –0.02 | 5.56 | (80) |
| morin | –7.17 | –0.68 | –0.49 | 7.17 | 6.68 | 6.93 | 0.25 | –6.93 | 97.87 | –1.70 | 2.04 | (81) |
a
I = −EHOMO; A = −ELUMO, stability measure: ΔE = EHOMO – ELUMO, χ = (I + A)/2, chemical potential: μ = −(I + A)/2, electrophilicity index: ω = μ2/2η, global hardness: η = −1/2 (EHOMO-ELUMO), and global softness: s = 1/η.