Chemistry Reference
In-Depth Information
Table 11.16
Energetic indices calculated by HMO method for the organic compound used in diazotization and coupling reactions
Compound
n
π
DE (
β
)
ε
LUMO
ε
HOMO
λ
(nm)
2
2
3
3
HO
3
S
NH
3
(I)
H
2
NO
2
S
NH
3
4
4
1
1
56
(IX) (X)
56
6
2.0490
α −
0.8409
β
α + β
282
2
3
2
3
HO
3
S
N
N]
N
]
H
2
NO
2
S
N
4
1
4
1
8
8
7
7
56
56
…
(XI)
(XII)
8
2.6073
α +
0.1786
β
α + β
633
2
3
2
3
HO
3
S
OH
H
2
NO
2
S
OH
4
4
1
1
7
7
56
56
(XIII) (XIV)
8
4.1968
α −
0.9999
β
α +
0.8274
β
284
OH
1
2
7
O
10
C
6
3
8
OH
5
4
9
(XV)
12
5.1408
α −
0.5351
β
α +
0.8386
β
378
