Chemistry Reference
In-Depth Information
4.4.7 e
xaMple
7
The complex [L]
2
Cu (charge on system = −1) in Figure 4.15 was the subject of a study
of the chromatic dependence of the Cu complex dyes on the type of the coupling
component (Emandi et al. 2004). According to Table 4.1, the following bonds are
identified in the kenograph of the complex: 4 coordinative bonds, 16 single bonds,
and 24 aromatic bonds. The C = O and C = N bonds, conventionally represented as
double, are calculated to be aromatic. The N = O bonds in the NO
2
groups are also
calculated as aromatic. The N-N bond in the cycle is calculated as single, but the
N-N bond outside the cycle is calculated as aromatic.
The values of bond orders for Cu-N bonds: 0.238
The values of bond orders for Cu-O bonds: 0.113
Sum of bond orders for Cu (all types of bonds): 0.856
Free valence for Cu: +3.144
Net charge of Cu: +0.63
Values of net charges for N atoms in Cu-N bonds: −0.32
Values of net charges for O atoms in Cu-O bonds: −0.48
Donor H-Acceptor H capacity gap: −0.08
The value of pK
a
(12.09 and 12.20) is computed for H atoms in hydroxyl groups.
Topological indices:
•
Gravitation index (all atoms): 10297.0
•
Gravitation index (bonded atoms): 4216.75
•
Electronic index (all atoms): 43.63
•
Electronic index (bonded atoms): 21.84
•
Wiener index: 4336.0
•
Randic index: 18.59
•
Balaban index: 0.94
E
LUMO
= +0.63 E
HOMO
= −5.82 E
LUMO
− E
HOMO
= 6.45 (E
LUMO
− E
HOMO
)/2 = 3.23
Heat of formation: 43.5
COSMO area: 493.7
COSMO volume: 568.8
CH
3
N
N
N
NO
2
N
HO
O
FIGURE 4.15A
The ligand in example 7.
