Skip to main content

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%)