Biomedical Engineering Reference
In-Depth Information
Table 7.14
HOMO and LUMO orbital energies (in eV), ionization potentials I
and electron ai nities A (in eV), and global electronegativity χ, total hardness η,
and global electrophilicity ω 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 calculated vertical I and A.
Property
M06
M06L
M06-2X
M06-HF
HOMO
6.543
5.505
7.696
9.506
LUMO
3.215
3.877
2.548
1.342
χ
4.8790
4.6910
5.1220
5.4240
η
3.3280
1.6280
5.1480
8.1640
ω
3.5764
6.7584
2.5481
1.8018
I
7.927
7.563
8.264
8.795
A
1.934
1.962
1.951
1.971
χ
4.9305
4.7625
5.1075
5.3830
η
5.9930
5.6010
6.3130
6.8240
ω
2.0282
2.0248
2.0661
2.1231
and
2
f
c
c
C S
(where i = HOMO)
(7.16)
k
ai
ai
bi ab
ak
ba
with c
ai
being the LCAO coei cients and S
ab
the overlap matrix. h e con-
densed Fukui functions are normalized, thus Σ
k
f
k
1.
h e condensed Fukui functions have been calculated using the AOMix
molecular analysis program [43, 53] starting from single-point energy
calculations. We have presented, discussed and successfully applied the
described procedure in our previous studies on dif erent molecular sys-
tems [54-57].
h e condensed dual descriptor has been dei ned as
f
(2)
(
r
)
f
k
+
-
f
k
−
[58, 59]. From the interpretation given to the Fukui function, one can note
that the sign of the dual descriptor is very important to characterize the
