Chemistry Reference
In-Depth Information
Fukui indices for N atoms in Zn-N bonds:
•
I
N
are 0.00 and 0.05, respectively
•
I
E
are 50.42 and 49.85, respectively
•
I
R
are 0.49 and 4.46, respectively
Fukui indices for O atoms in Zn-O bonds:
•
I
N
are 0.00 and 0.00, respectively
•
I
E
are 24.77 and 24.62, respectively
•
I
R
are 0.31 and 0.78, respectively
Heat of formation: 1742.0
COSMO area: 523.6
COSMO volume: 629.0
Empirical formula: C
34
H
22
N
2
O
4
Zn
Shannon entropy of atomic numbers: 1.0506
Shannon entropy of bond orders: 0.7038
4.4.10 e
xaMple
10
The complex [L]
2
Cl
2
Ni (charge on system = 0) in Figure 4.18 was recently synthesized
in order to study its antimicrobial activity (Mitu et al. 2009). According to Table 4.1,
the following bonds are identified: 4 coordinative bonds, 8 single bonds, and 48 aro-
matic bonds. In the amide groups the C-O bonds are calculated as aromatic, but the
C-N bonds are calculated as single. The N-N bonds are calculated as single. The
CH = N are calculated as aromatic. There are no coordinative Ni-O bonds.
The values of bond orders for Ni-N bonds: 0.563
The values of bond orders for Ni-Cl bonds: 0.522
Sum of bond orders for Ni (all types of bonds): 2.475
Free valence for Ni: +1.525
Net charge of Ni: +0.53
Values of net charges for N atoms in Ni-N bonds: +0.19
Values of net charges for Cl atoms in Ni-Cl bonds: −0.61
The heteroatoms having the lowest (negative) net charge are the chlorine atoms.
Donor H-Acceptor H capacity gap: −0.14
O
N
H
N
FIGURE 4.18A
The ligand in example 10.
