Chemistry Reference
In-Depth Information
O
N
O
FIGURE 4.17A
The ligand in example 9.
FIGURE 4.17B
The complex in example 9.
bonds, 8 single bonds, and 38 aromatic bonds. Most of the C-O bonds are calculated
as single.
The values of bond orders for Zn-N bonds: 0.671
The values of bond orders for Zn-O bonds: 0.319
Sum of bond orders for Zn (all types of bonds): 2.166
Free valence for Zn: −0.166
Net charge of Zn: +0.45
Values of net charges for N atoms in Zn-N bonds: −0.06
Values of net charges for O atoms in Zn-O bonds: −0.28
Donor H-Acceptor H capacity gap: +0.18
Topological indices:
•
Gravitation index (all atoms): 9947.2
•
Gravitation index (bonded atoms): 4232.3
•
Electronic index (all atoms): 26.88
•
Electronic index (bonded atoms): 12.03
•
Wiener index: 5124.0
•
Randic index: 20.29
•
Balaban index: 0.77
E
LUMO
= −8.00 E
HOMO
= −13.43 E
LUMO
− E
HOMO
= 5.43 (E
LUMO
− E
HOMO
)/2 = 2.72
