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CO
2
H
H
N
N
O
11
,X-ray:Lah i
et al.
28a
N
O
N
O
13
,X-ray:Lahti
et al.
28c
CO
2
H
N
12
, X-ray: Veciana
et al.
28b
F
N
F
O
O
N
O O
14
, X-ray: Ishida
et al.
28d
N
N
O O
15
, X-ray: Rajca
et al.
28e
N
N
O
F
F
16
, X-ray: Lahti
et al.
28f
OH
Me
N
Me
N
O
O
Ar
HO
17
,
18
Ar
diphenyl; 4-Br-phenyl
X-ray: Okada
et al.
28g
=
19
, X-ray: Tamura
et al.
28h
Scheme 5.7
H
2n
+
1
C
n
O
H
2n
+
1
C
n
O
N
O
N
O
O
C
O
C
O
O
20
,X-ray
29a
21
, X-ray
29b
OC
m
H
2m
+
1
OC
m
H
2m
+
1
Scheme 5.8
can allow good agreement to be obtained between calculated and experimental hccs values. However, the
number and the position of solvent molecules in the first solvation shell of any solute are intrinsically
dynamic. In this context, Barone
et al
.
33f
carried out molecular dynamics (MD) simulations of nitroxides
in vacuo
and in aqueous solution within the Car - Parrinello (CP) framework. The hccs values were
then computed at a DFT level and were shown to fit accurately with the experimental ones. This
approach, although presently among the “state-of-the-art” molecular simulation techniques, is particularly
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