Chemistry Reference
In-Depth Information
FIGURE 4.12
Iron phthalocyanine complex.
Values of net charges for N atoms in Fe-N bonds are −0.39 and −0.19, respectively.
Donor H-Acceptor H capacity gap: −0.04
Topological indices:
•
Gravitation index (all atoms): 10734.6
•
Gravitation index (bonded atoms): 4343.4
•
Electronic index (all atoms): 22.28
•
Electronic index (bonded atoms): 8.83
•
Wiener index: 4044.0
•
Randic index: 20.35
•
Balaban index: 0.83
E
LUMO
= −2.00 E
HOMO
= −7.85 E
LUMO
− E
HOMO
= 5.85 (E
LUMO
− E
HOMO
)/2 = 2.93
Fukui indices for N atoms in Fe-N bonds:
•
I
N
are 0.02 and 0.15, respectively
•
I
E
are 0.03 and 11.40, respectively
•
I
R
are 0.15 and 1.87, respectively
