Chemistry Reference
In-Depth Information
is ~ 15º. There is a calculated asymmetry between the characteristics of the car-
bon atoms (bond orders and length of the Fe-C bonds, net charges, Fukui indices).
According to Table 4.1, the following bonds are identified in the kenograph of the
complex: 10 coordinative Fe-C bonds and 10 aromatic C-C bonds.
The values of bond orders for Fe-C bonds are within the [0.267, 0.316] range.
Sum of bond orders for Fe (all types of bonds): 2.980
Free valence for Fe: + 0.020
Net charge of Fe: + 0.62
Values of net charges for C atoms are within the [−0.36, −0.18] range.
Topological indices:
•
Gravitation index (all atoms): 2276.1
•
Gravitation index (bonded atoms): 1595.7
•
Electronic index (all atoms): 11.01
•
Electronic index (bonded atoms): 6.23
•
Wiener index: 90.0
•
Randic index: 5.16
•
Balaban index: 2.46
E
LUMO
= +0.72 E
HOMO
= −8.79 E
LUMO
− E
HOMO
= 9.51 (E
LUMO
− E
HOMO
)/2 = 4.76
Fukui indices for N atoms:
•
I
N
are within the [0.04, 16.27] range
•
I
E
are within the [1.06, 2.36] range
•
I
R
are within the [0.47, 15.98] range
Heat of formation: 202.8
COSMO area: 176.3
COSMO volume: 187.1
Empirical formula: C
10
H
10
Fe
Shannon entropy of atomic numbers: 0.8516
Shannon entropy of bond orders in kenograph: 0.6931
LogP: 3.28
4.4.4 e
xaMple
4
Figure 4.12
presents the optimized geometry of Fe-phthalocyanine, calculated as
nonplanar (charge on system = 0). According to Table 4.1, the following bonds are
identified in the kenograph of the complex: 2 coordinative Fe-N bonds, 4 single C-C
bonds, 4 single C-N bonds, 2 single Fe-N bonds, and 40 aromatic C-C and C-N
bonds. The values of the bond orders for Fe-N bonds are 0.539 and 1.025, respectively.
Sum of bond orders for Fe (all types of bonds): 3.673
Free valence for Fe: −0.673
Net charge of Fe: +1.28
