Chemistry Reference
In-Depth Information
Table 11.24
Experimental data, energetic and structural indices for the diazonium cations of sulphanilic acid, sulphanilamide, 4-N, N'-dimethylaminoaniline,
1-naphtylamine and 2-naphthylamine
Compound
Energetic indices
π
Charge densities (
ρ
r
)
Bond orders p
rs
No.
ε
LUMO
(
ε
transition
calc(
)
ν
(cm
−
1
)
ρ
7
'
exp
ρ
8
ρ
9
ρ
11
ρ
12
p
1
−
7
p
7
−
8
p
7
−
9
p
1
−
11
p
2
−
11
p
11
−
12
β
)
β
3
2
1
4
+
N]
HO
3
S
N
7
8
5
6
DC1
0.1786
0.8214
33,003
1.0587
1.3225
-
-
-
0.5491
0.7702
-
-
-
-
0.8859
37,174
3
2
4
1
N
]
+
H
2
NO
2
S
N
7
8
5
6
DC2
0.1786
0.8214
31,948
1.0587
1.3225
-
-
-
0.5491
0.7702
-
-
-
-
0.8859
37,174
3
2
1
4
N]
+
(H
3
C)
2
N
N
8
9
7
56
DC3
0.1111
0.6351
26,525
1.1350
1.7760
1.4477
-
-
0.6005
-
0.6875
-
-
-
0.8889
40,322
3
2
+
+
1
4
N
]
(H
3
C)
2
HN
N
7
8
5
6
DC4
0.2261
0.7739
26,525
1.0382
1.2390
-
-
-
0.5144
0.8105
-
-
-
-
0.9540
40,322
