Chemistry Reference
In-Depth Information
Net charge of Pd: +0.65
Value of net charge for Cl atom in Pd-Cl bond: −0.35
Values of net charge for C atom in Pd-C bond: −0.01
The value of bond order for Au-Cl: 0.277
The value of bond order for Au-P: 0.477
Sum of bond orders for Au (all types of bonds): 1.050
Free valence for Au: +3.950
Net charge of Au: +0.39
Value of net charge for Cl atom in Au-Cl bond: −0.78
Values of net charge for P atom in Au-P bond: +0.58
E
LUMO
= −4.48 E
HOMO
= −11.06 E
LUMO
− E
HOMO
= 6.58 (E
LUMO
− E
HOMO
)/2 = 3.29
Heat of formation: +756.2
COSMO area: 549.9
COSMO volume: 850.0
4.4.17 e
xaMple
17
In the hypothetical complex L
1
L
2
L
3
Cr in Figure 4.25, the ligand L
1
is oximethionine
CAS 4385-91-5, the ligand L
2
is nicotinic acid CAS 59-67-6, and the ligand L
3
is
phenylalanine CAS 63-91-2. The charge on the analyzed system is null. The ligands
were built virtually as zwitterions/inner salts, similar to Example 1. During geom-
etry optimization, the PM6 method moves a hydrogen atom of the NH
3
+
group of
oximethionine to the COO
−
group of nicotinic acid. In the L
1
and L
3
ligands, the C-O
bonds are calculated as aromatic. In ligand L
2
, one of the C-O bonds is calculated
as aromatic and the other as single. The Cr atom is involved in 5 Cr-O coordinative
bonds 0.250 < B < 0.374 and one single bond B = 0.847.
Sum of bond orders for Cr (all types of bonds): 2.660
Free valence for Cr: +3.340
Net charge of Cr: +0.58
H
H
O
H
N
O
O
H
N
H
O
O
Cr
O
O
H
N
H
FIGURE 4.25A
The 2D structure of Cr complex with three ligands.
