Chemistry Reference
In-Depth Information
FIGURE 4.16
The complex in example 8.
•
Electronic index (all atoms): 28.52
•
Electronic index (bonded atoms): 14.15
•
Wiener index: 1142.0
•
Randic index: 10.90
•
Balaban index: 0.82
E
LUMO
= −8.23 E
HOMO
= −15.26 E
LUMO
− E
HOMO
= 7.03 (E
LUMO
− E
HOMO
)/2 = 3.52
Heat of formation: 1010.0
COSMO area: 348.9
COSMO volume: 383.6
Empirical formula: C
12
H
18
N
6
O
4
Zn
Shannon entropy of atomic numbers: 1.3199
Shannon entropy of bond orders: 0.9251
If the water molecules are replaced by Cl
−
anions, the charge on analyzed
complex becomes null. In this case, the values of some descriptors are changed.
For instance:
The values of bond orders for Zn-N bonds: 0.294
The values of bond orders for Zn-O bonds: 0.235
The values of bond orders for Zn-Cl bonds : 0.489
Sum of bond orders for Zn (all types of bonds): 2.092
Free valence for Zn: −0.092
Net charge of Zn: + 0.48
4.4.9 e
xaMple
9
The complex [L]
2
Zn (charge on system = +2) in Figure 4.17 was recently synthesized
in order to study the bactericidal activity of the ligand and the complex (Reiss et al.
2009). According to Table 4.1, the following bonds are identified: 4 coordinative
