Chemistry Reference
In-Depth Information
O
O
N
N
O
O
Cd
Cd
O
O
N
N
O
O
12a
12b
FIGURE 4.20
The complex in example 12.
•
Wiener index: 5216.0
•
Randic index: 20.17
•
Balaban index: 0.72
E
LUMO
= −0.86 E
HOMO
= −8.22 E
LUMO
− E
HOMO
= 7.36 (E
LUMO
− E
HOMO
)/2 = 3.68
Fukui indices for N atoms in Cd-N bonds:
•
I
N
is 4.27 and 4.12
•
I
E
is 1.73 and 3.12
•
I
R
is 4.15 and 3.09
Fukui indices for O atom in Co-O bonds:
•
I
N
is 3.99 and 3.82
•
I
E
is 1.22 and 2.17
•
I
R
is 3.51 and 10.71
Heat of formation: +24.1
COSMO area: 502.0
