Chemistry Reference
In-Depth Information
Heat of formation: 1080.6
COSMO area: 480.2
COSMO volume: 575.5
Empirical formula: C
32
H
16
N
8
Fe
Shannon entropy of atomic numbers: 1.0273
Shannon entropy of bond orders in kenograph: 0.6442
4.4.5 e
xaMple
5
Figure 4.13 shows the optimized geometry of Mg-phthalocyanine, calculated as pla-
nar (charge on system = 0). According to Table 4.1, the following bonds are identified
in the kenograph of the complex: 4 coordinative Mg-N bonds, 8 single C-C and
C-N bonds, and 40 aromatic C-C and C-N bonds. The values of bond orders for
Mg-N bonds are within the range [0.372, 0.426].
Sum of bond orders for Mg (all types of bonds): 1.687
Free valence for Mg: +0.313
Net charge of Mg: +0.89
FIGURE 4.13
Magnesium phthalocyanine complex.
