Chemistry Reference
In-Depth Information
FIGURE 9.13.
Orientation of the
D
-tensor of quartet
p-
6b
on the basis of the calculations
(B3LYP/TZVPP).
FIGURE 9.14.
(a) Experimental EPR spectrum showing the weak signals of the quartet
nitreno radical
o-6b
. (b) Simulation of a quartet system (
S ¼
3/2) using the ZFS parameters
jD
/hc
j¼
0.357 cm
1
and
jE
/hc
j¼
0.0136 cm
1
(
g¼
2.003,
n¼
9.5904 GHz). The experimen-
tal spectrum can nicely be reproduced by the simulation.
Source
: Reprinted Ref. 14 with
permission from Wiley.
(
g
2.003) (Fig. 9.14). The assignment of the transitions is based on the simulated
spectrum. The field dependence of the magnetic energy levels was calculated for the
direction of the external magnetic field parallel to the principal axes
x
,
y
, and
z
, using
the solution of the Hamilton matrix of a quartet state
34,35
with the parameters derived
from the simulation (Fig. 9.15). The analysis shows that the weak signals in the
¼
