Chemistry Reference
In-Depth Information
•
Electronic index (all atoms): 19.06
•
Electronic index (bonded atoms): 7.79
•
Wiener index: 1158.0
•
Randic index: 12.42
•
Balaban index: 0.93
E
LUMO
= −1.05 E
HOMO
= −8.84 E
LUMO
− E
HOMO
= 7.79 (E
LUMO
− E
HOMO
)/2 = 3.90
Fukui indices for N atoms:
• I
N
= 0.34, 0.26, 0.27, and 0.31
• I
E
= 4.53, 4.86, 1.64, and 1.78
• I
R
= 2.22, 3.59, 2.21, and 2.12
Heat of formation: 196.8
COSMO area: 360.4
COSMO volume: 453.0
Empirical formula: C
20
H
16
N
4
Cl
2
Zn
Shannon entropy of atomic numbers: 1.1750
Shannon entropy of bond orders in kenograph: 0.7029
4.4.3 e
xaMple
3
Figure 4.11 presents the optimized geometry of Ferrocene (charge on system = 0).
Ferrocene and its derivatives are used as fuel additives, anticancer drugs, and
catalysts. The (calculated) angle between the planes of the aromatic cyclic ions
FIGURE 4.11
Ferrocene.
