Chemistry Reference
In-Depth Information
4.4.11 e
xaMple
11
The complex L
1
[L
2
]
2
Co (charge on system = +1) in Figure 4.19, where the ligand L
1
is
the isoniazid (see Example 8) and the
ligand L
2
is the acetate ion, was synthesized
recently in order to study its tuberculostatic activity (Kriza et al. 2010). According to
Table 4.1, the following bonds are identified in this complex: 5 coordinative Co-O
bonds, 1 Co-N coordinative bond, 4 single bonds, and 12 aromatic bonds. The C-O
bonds in the amide and ester groups are calculated as aromatic, and the C-N bond
in the amide group is also calculated as aromatic.
The values of bond order for Co-N bond: 0.423
The values of bond orders for Co-O bonds are within the [0.348, 0.418] range
Sum of bond orders for Co (all types of bonds): 2.802
Free valence for Co: +2.198
Net charge of Co: +1.66
Values of net charge for N atom in Co-N bond: −0.18
Values of net charges for O atoms in Co-O bonds are within the [−0.62, −0.39]
range
Donor H-Acceptor H capacity gap: −0.03
Topological indices:
•
Gravitation index (all atoms): 4538.6
•
Gravitation index (bonded atoms): 2380.9
•
Electronic index (all atoms): 28.13
•
Electronic index (bonded atoms): 15.99
•
Wiener index: 585.0
•
Randic index: 8.73
•
Balaban index: 1.10
FIGURE 4.19
The complex in example 11.
