Chemistry Reference
In-Depth Information
FIGURE 4.23B
The 3D structure of manganese complex.
Net charge of Mn: +1.06
Value of net charge for N atom in Mn-N bond: −0.07
Values of net charge for O atom in Mn-O bond (carbonyl group): −0.53
Values of net charge for O atom in Mn-O bond (water): −0.53
Value of net charges for Cl atoms in Mn-Cl bonds: −0.37 and −0.41
Donor H-Acceptor H capacity gap: +0.15
Topological indices:
•
Gravitation index (all atoms): 6038.1
•
Gravitation index (bonded atoms): 2396.5
•
Electronic index (all atoms): 27.67
•
Electronic index (bonded atoms): 12.22
•
Wiener index: 834.0
•
Randic index: 9.94
•
Balaban index: 0.87
E
LUMO
= −3.84 E
HOMO
= −9.65 E
LUMO
− E
HOMO
= 5.81 (E
LUMO
− E
HOMO
)/2 = 2.91
Fukui indices for O atom in Mn-O bond (carbonyl group):
•
I
N
are 0.19
•
I
E
are 13.06
•
I
R
are 4.32
Fukui indices for N atom in Mn-N bond:
•
I
N
are 0.25
•
I
E
a re 9.09
•
I
R
are 5.82
Heat of formation: −122.7
COSMO area: 323.1
COSMO volume: 387.5
