Computational Nanochemistry Study of the Molecular Structure, Spectra and Chemical Reactivity Properties of the BFPF Green Fluorescent Protein Chromophore - Biosensors Nanotechnology - page 223

# nm (f ) Assignments

9 231.9 0.0041 H-4 L+1(+12%) H-5 L+0(12%)

H-14 L+0(11%) H-3 L+1(+8%)

H-11 L+0(10%) H-3 L+1(+8%)

10 226.6 0.0332 H-1 L+1(+24%) H-5 L+2(+8%)

H-1 L+2(+7%) H-6 L+2(+6%)

H-7 L+2(+6%)

Table 7.12 Transition assignments for the TD-DFT calculation of the UV-Vis
spectrum of the BFPF Green Fluorescent Protein Chromophore with the
M06-HF density functional and the MIDIY+basis set.

# nm (f ) Assignments

1 372.2 0.0008 H-7 L+1(12%) H-3 L+0(+10%)

H-3 L+1(+10%) H-5 L+0(+9%)

H-7 L+0(8%) H-5 L+1(+7%)

H-8 L+1(6%)

2 314.8 0.6155 H-0 L+0(+89%) H-2 L+0(+5%)

3 266.7 0.0485

H-5 L+0(26%) H-2 L+0(+17%)

H-7 L+0(7%) H-4 L+0(+5%)

4 254.8 0.0964

H-2 L+0(+54%) H-5 L+0(+13%)

H-1 L+0(+8%)

5 245.9 0.0375 H-1 L+0(+55%) H-1 L+1(11%)

H-0 L+7(8%) H-2 L+0(7%)

6 236.2 0.0059 H-6 L+14(18%) H-6 L+10(+5%)

7 219.7 0.0121

H-14 L+0(+13%) H-15 L+0(10%)

H-5 L+1(9%) H-0 L+1(+9%)

H-5 L+0(6%)

8 213.2 0.0844

H-0 L+1(+47%) H-2 L+1(+15%)

9 197.4 0.0511 H-3 L+0(25%) H-2 L+1(+12%)

H-0 L+1(7%) H-5 L+0(+6%)

H-3 L+1(6%) H-0 L+2(+5%)

10 192.1 0.2690 H-0 L+7(35%) H-1 L+0(23%)

H-0 L+5(+8%) H-0 L+6(6%)