Chemistry Reference
In-Depth Information
The values of bond orders for Pd-C bonds: 0.687 and 0.665
The values of bond orders for Pd-Br bonds: 0.369 and 0.417
Sum of bond orders for Pd (all types of bonds): 2.551
Free valence for Pd: +3.449
Net charge of Pd: +0.50
The Br atoms are the atoms having the smallest (negative) net charge.
Values of net charges for C atoms in Pd-C bonds: +0.33 and +0.36
Values of net charges for Br atoms in Pd-Br bonds: −0.60 and −0.65
Donor H-Acceptor H capacity gap: −0.28
Topological indices:
•
Gravitation index (all atoms): 10634.2
•
Gravitation index (bonded atoms): 2959.8
•
Electronic index (all atoms): 33.68
•
Electronic index (bonded atoms): 13.65
•
Wiener index: 1568.0
•
Randic index: 13.49
•
Balaban index: 0.94
E
LUMO
= −0.18 E
HOMO
= −6.94 E
LUMO
− E
HOMO
= 6.76 (E
LUMO
− E
HOMO
)/2 = 3.38
Fukui indices for C atoms in Pd-C bonds:
•
I
N
is 0.81 and 1.65
•
I
E
is 9.08 and 1.70
•
I
R
is 10.96 and 6.48
Heat of formation: +355.1
COSMO area: 366.1
COSMO volume: 506.2
Empirical formula: C
22
H
24
N
4
PdBr
2
Shannon entropy of atomic numbers: 1.1173
Shannon entropy of bond orders: 0.9779
Log P: 3.50
4.4.14 e
xaMple
14
The bischelate complex [L
1
][L
2
]GeCl
2
in Figure 4.22 was prepared by double trans-
metallation (Baukov et al. 2008). The charge on the system is null. According to
Table 4.1, the following bonds are identified in this complex: 3 coordinative Ge-O
bonds, 2 coordinative Ge-Cl bonds, 12 single bonds, and 19 aromatic bonds. The Ge-C
bond seems to be at the border between the single and coordinative bonds (B = 0.761).
The C-O and C-N bonds in the substituted amide groups are calculated as aromatic.
The O atom next to the aromatic cycle is connected to it through a C-O aromatic bond.
The value of bond order for Ge-C bonds 0.761
The values of bond orders for Ge-O bonds are within the [0.353, 0.681] range
