Table 2 Electronic transition states of rutin (nm, eV, oscillator strengths (f), and transition assignments as calculated with TD-DFT and the M05-2X/6-31+G(d,p) level of theory
From: Computational molecular characterization of the flavonoid rutin
Number | nm | eV | (f) | Assignment; H = HOMO, L = LUMO |
|---|---|---|---|---|
1 | 319.3 | 3.88 | 0.0057 | S H-4 → L+0(+69%) |
2 | 290.0 | 4.28 | 0.5920 | S H-0 → L+0(+81%) |
3 | 256.3 | 4.84 | 0.0065 | S H-1 → L+0(+59%) H-0 → L+1(14%) |
H-2 → L+1(6%) H-3 → L+6(+5%) | ||||
4 | 247.4 | 5.01 | 0.0043 | S H-3 → L+0(+31%) H-2 → L+0(+17%) |
H-1 → L+1(15%) H-0 → L+9(14%) | ||||
H-0 → L+7(+9%) | ||||
5 | 235.3 | 5.27 | 0.0679 | S H-2 → L+0(+43%) H-3 → L+0(23%) |
H-1 → L+0(+7%) | ||||
6 | 228.4 | 5.43 | 0.1671 | S H-0 → L+1(+37%) H-1 → L+0(+15%) |
H-1 → L+1(+9%) H-2 → L+0(8%) | ||||
H-3 → L+0(+8%) | ||||
7 | 219.7 | 5.64 | 0.0289 | S H-0 → L+1(+26%) H-2 → L+1(17%) |
H-5 → L+0(+13%) H-1 → L+1(7%) | ||||
H-3 → L+6(+5%) | ||||
8 | 213.3 | 5.81 | 0.0236 | S H-0 → L+5(+42%) H-0 → L+2(9%) |
H-0 → L+6(+6%) H-0 → L+7(+5%) | ||||
9 | 212.7 | 5.83 | 0.5713 | S H-3 → L+0(+20%) H-0 → L+7(14%) |
H-0 → L+9(+13%) H-2 → L+0(+9%) | ||||
H-1 → L+1(+8%) | ||||
10 | 206.3 | 6.01 | 0.0618 | S H-0 → L+6(+32%) H-1 → L+6(+12%) |
H-2 → L+0(9%) H-3 → L+1(+7%) | ||||
H-2 → L+1(7%) H-0 → L+5(7%) |