Computational Nanochemistry Study of the Molecular Structure, Spectra and Chemical Reactivity Properties of the BFPF Green Fluorescent Protein Chromophore - Biosensors Nanotechnology - page 221

Table 7.9 Transition assignments for the TD-DFT calculation of the UV-Vis
Spectrum of the BFPF Green Fluorescent Protein Chromophore with the M06
density fu nctional and the MIDIY+ basis set.

# nm (f ) Assignments

1 480.8 0.0846

H-0 L+0(+87%) H-1 L+0(12%)

2 399.6 0.0848 H-2 L+0(+38%) H-1 L+0(+34%)

H-4 L+0(+12%) H-0 L+0(6%)

3 357.5 0.3706 H-1 L+0(50%) H-2 L+0(+6%)

H-4 L+0(16%) H-0 L+0(6%)

4 348.3 0.0249

H-4 L+0(+63%) H-2 L+0(14%)

H-6 L+0(7%) H-2 L+1(+5%)

5 324.8 0.0318

H-3 L+0(+93%)

6 322.2 0.0418 H-0 L+1(+67%) H-1 L+1(8%)

H-2 L+0(8%)

7 317.2 0.0010 H-6 L+0(42%) H-0 L+1(+18%)

H-2 L+0(+12%) H-6 L+1(+6%)

H-4 L+1(+6%) H-7 L+0(5%)

8 290.0 0.0253

H-5 L+0(+95%)

9 277.1 0.1057

H-1 L+1(+67%) H-6 L+0(+11%)

H-2 L+1(+10%)

10 263.7 0.1024 H-2 L+1(+34%) H-7 L+0(25%)

H-6 L+0(+15%) H-1 L+1(15%)

Table 7.10 Transition assignments for the TD-DFT calculation of the UV-Vis
spectrum of the BFPF Green Fluorescent Protein Chromophore with the M06L
density fu nctional and the MIDIY+ basis set.

# nm (f ) Assignments

1 633.4 0.0417

H-0 L+0(+91%) H-1 L+0(6%)

2 507.7 0.0361 H-1 L+0(+75%) H-2 L+0(+23%)

3 441.2 0.0127 H-3 L+0(+89%) H-2 L+0(+7%)

4 426.0 0.1379

H-2 L+0(+38%) H-4 L+0(+34%)

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

( Continued )