Biomedical Engineering Reference
In-Depth Information
Table 7.16
Electrodonating (ω
−
) and electroaccepting (ω
+
) powers and net elec-
trophilicity Δω
±
of BFPF Green Fluorescent Protein Chromophore calculated with
the M06, M06L, M06-2X and M06-HF density functionals and the MIDIY+ basis
set. h e upper part of the table shows the results derived assuming the validity of
Koopmans' theorem and the lower part shows the results derived from the calcu-
lated vertical I and A.
Property
M06
M06L
M06-2X
M06-HF
ω
−
9.8003
15.9641
7.9789
6.8258
ω
+
4.9210
11.2731
2.8569
1.4018
Δω±
14.7213
27.2372
10.8358
8.2276
ω
−
6.8962
6.7643
7.0805
7.3643
ω
+
1.9657
2.0183
1.9730
1.9813
Δω
±
8.8619
8.7826
9.0535
9.3456
vertical calculations of
I
and
A
and those coming from the assumption of
the validity of the Koopmans' theorem in DFT.
7.4 Conclusions
From the whole of the results presented in this chapter it has been clearly
demonstrated that the sites of interaction of the BFPF Green Fluorescent
Protein Chromophore molecule can be predicted by using DFT-based
reactivity descriptors such as the hardness, sot ness, and electrophilicity,
as well as Fukui function calculations. h ese descriptors were used in the
characterization and successfully describe the preferred reactive sites and
provide a i rm explanation for the reactivity of the BFPF Green Fluorescent
Protein Chromophore molecule.
h ese results could be of interest for the application of the BFPF Green
Fluorescent Protein Chromophore molecule in the i elds of Dye Sensitized
Solar Cells (DSSC), Artii cial Photosynthesis, and Photodynamic h erapy.
h e M06 family of density functionals (M06, M06L, M06-2X and
M06-HF) used in the present work leads to the same qualitatively and
quantitatively similar description of the chemistry and reactivity of the
BFPF Green Fluorescent Protein Chromophore molecule, yielding rea-
sonable results. However, for the case of the M06, M06-2X and M06-HF
