Chemistry Reference
In-Depth Information
TABLE 4.6
Topological Indices for Complexes in Example 6
Gravitation
Bonded
Atoms
Electronic
Bonded
Atoms
Gravitation
All Atoms
Electronic
All Atoms
Metal
Wiener
Randic
Balaban
Cu
11149.0
4267.4
51.67
24.05
4937
20.57
1.14
V
11183.0
4238.7
57.64
25.64
4937
20.57
1.14
Fe
11280.8
4282.6
54.43
23.69
4937
20.57
1.14
Co
11200.4
4240.7
55.91
25.21
4937
20.57
1.14
TABLE 4.7
Other Features of the Analyzed Complexes in Example 6
Metal
E
LUMO
E
HOMO
Δ/2
ΔH
f
COSMO
A
COSMO
V
pK
a
Cu
+1.74
−3.49
2.62
−214.3
537.4
685.1
3.77 and 3.39
V
+1.76
−3.73
2.75
−559.4
527.9
689.4
3.80 and 2.99
Fe
−1.61
−7.71
3.05
−181.5
536.7
688.5
3.26 and 3.50
Co
−6.46
−10.83
2.19
+602.2
545.6
690.7
1.77 and 5.12
TABLE 4.8
Fukui Indices for N Atoms
Metal
Average I
N
Average I
E
Average I
R
Cu
13.37
2.71
16.54
V
5.06
0.85
0.82
Fe
9.07
5.76
9.45
Co
0.19
12.26
5.95
TABLE 4.9
Shannon Entropy of Bond Orders
Number of Bonds
Metal
Coordinative
Single
Aromatic
Double
SE
bonds
Cu
4
16
28
2
1.0201
V
2
18
28
2
0.9500
Fe
4
16
28
2
1.0201
Co
4
25
18
3
1.0852
