Chemistry Reference
In-Depth Information
FIGURE 4.18B
The complex in example 10.
Topological indices:
•
Gravitation index (all atoms): 15233.4
•
Gravitation index (bonded atoms): 5310.0
•
Electronic index (all atoms): 46.20
•
Electronic index (bonded atoms): 16.26
•
Wiener index: 9948.0
•
Randic index: 25.86
•
Balaban index: 0.68
E
LUMO
= −1.34 E
HOMO
= −7.98 E
LUMO
− E
HOMO
= 6.64 (E
LUMO
− E
HOMO
)/2 = 3.32
Fukui indices for N atoms in Ni-N bonds:
•
I
N
are 0.34 and 0.35, respectively
•
I
E
are 0.38 and 1.02, respectively
•
I
R
are 1.14 and 1.97, respectively
Heat of formation: 401.2
COSMO area: 655.1
COSMO volume: 834.4
Empirical formula: C
42
H
30
N
6
O
2
NiCl
2
Shannon entropy of atomic numbers: 1.1352
Shannon entropy of bond orders: 0.6277
LogP: 5.22
