Chemistry Reference
In-Depth Information
Since the
D
-value is heavily influenced by the spin density at the spin carrying
centers, the higher
D
-value of
o-
6b
can be explained by larger spin density on its
nitrene center compared to
p-
bear spin
populations of 1.598 and 1.577, respectively, calculated at the UB3LYP/6-311G(
d
,
p
)
level of theory.
6b
. The nitrene centers in
o-
6b
and
p-
6b
ACKNOWLEDGMENTS
This work was financially supported by the Deutsche Forschungsgemeinschaft and
the Fonds der Chemischen Industrie.
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