Chemistry Reference
In-Depth Information
FIGURE 4.14A
Planar complex M-Hem.
Other features of analyzed complexes are presented in Table 4.7 and Table 4.8.
The symbol Δ in Table 4.7 is the difference E
LUMO
-E
HOMO
. The value of pK
a
is com-
puted for H atoms in carboxyl groups.
Empirical formula: C
34
H
32
N
4
O
4
Metal
Shannon entropy of atomic numbers: 1.0923
Shannon entropy SE
bonds
of the bond orders in the kenograph was computed
using the values in Table 4.9. Some C-O bonds in ester groups are computed as
aromatic.
The LogP value was calculated for some metal-Hem complexes:
•
6.04 for V-Hem
•
3.48 for Fe-Hem
•
4.48 for Co-Hem
