Table 1.1 Extended Huckel coefficients for allyl anion ([1], p. 70)
(The vertical numbers correspond to A O.’s and the horizontal ones to M.O.’s)
A:O:
0 s #
!
M:O:
0 s
1
2
3
4
5
6
7
8 n
9 x
1
−1.80 −0.00 0.24
−0.00 0.27
−0.00 0.25
−0.00 0.00
2
3
0.00
−0.51
0.00
−0.00
0.00
−0.35
0.00
0.00
0.00
−1.31
−0.00
0.00
0.00
−0.24
−0.97
0.00
−0.00
−0.00
4
5
0.00
0.76
−1.28
1.12
−0.00
0.87
−0.68
−0.38
−0.00
−0.01
−0.29
0.22
−0.00
0.01
−0.00
−0.00
−0.00
0.00
6
7
−0.00
−0.43
−0.00
−0.53
−0.00
0.31
0.00
−0.58
0.00
0.30
−0.00
0.62
0.00
−0.65
0.65
0.00
−0.74
0.00
8
9
−0.68
0.76
−0.13
−1.12
0.58
0.87
−0.89
0.33
−0.53
−0.01
−0.54
0.22
0.15
0.01
−0.00
−0.00
0.00
−0.00
10
11
−0.00
−0.43
−0.00
0.53
−0.00
0.31
0.00
0.58
−0.00
0.30
0.00
−0.62
−0.00
−0.65
0.65
−0.00
0.74
−0.00
12
13
0.68
0.28
−0.13
0.00
−0.58
−0.30
−0.89
0.00
0.53
−1 17
−0.54
0.00
−0.15
−0.61
0.00
−0.00
0.00
0.00
14
15
−0.07
0.15
−0.48
−0.09
−0.61
−0.75
0.49
0.82
0.46
−0.03
0.68
−0.55
−0 59
0.61
0.00
−0.00
0.00
−0.00
16
0.15
0.09
−0.75 −0.82 −0.03
0.55
0.161
0.00
0.00
10
11
12 x
13
14
15
16
17
C
8
> > <
> > :
1
−0.00 0.01
−0.00 0.00
−0.09 0.33
−0.00 0.48
2
3
−0.00
−0.00
−0.00
0.33
−0.56
−0.00
0.00
−0.00
−0.00
−0.36
−0.00
−0.17
−0.00
−0.00
0.00
0.01
4
5
−0.49
−0.14
−0.00
0.05
−0.00
0.00
−0.30
−0.03
0.00
−0.03
−0.00
−0.20
0.16
0.44
−0.00
0.36
C
8
> > <
> > :
6
7
−0.00
−0.12
0.00
−0.35
−0.40
−0.00
−0.00
0.37
0.00
−0.12
−0.00
−0.12
0.00
0.01
0.00
−0.00
8
9
0.41
0.14
0.00
0.05
−0.00
−0.00
0.07
0.03
0.29
−0.03
−0.14
−0.20
0.02
−0.44
−0.01
0.36
C
8
> > <
> > :
10
11
0.00
0.12
0.00
−0.35
−0.40
−0.00
0.00
−0.37
−0.00
−0.12
−0.00
−0.12
0.00
−0.01
0.00
−0.00
12
0.41
−0.00 −0.00 0.07
−0.29 0.14
0.02
0.01
H
8
> > > > <
> > > > :
13
0.00
−0.40 −0.00 0.00
0.27
0.32
0.00
0.08
14
15
0.37
−0.07
0.26
−0.33
0.00
0.00
−0.15
0.36
0.27
0.02
−0.15
−0.23
0.17
0.19
0.04
0.05
16
17
0.07
−0.37
−0.33
0.26
0.00
−0.00
−0.36
0.15
0.02
0.27
−0.23
−0.15
−0.19
−0.17
0.05
0.04
M.O.’s 10–17 have 2e
−
M.O.’s 9 has le
−
M.O.’s 1–8 empty
Atomic orbitals 1–4, 5–8, and 9–12 are carbon orbitals in the order 2 s , 2p s , 2p x , 2p y , for each atom
A.O.’s 13–17 are hydrogen 1s
1.4 The Extended Hückel Procedure
7
(The vertical numbers correspond to A O.’s and the horizontal ones to M.O.’s)
A:O:
0 s #
!
M:O:
0 s
1
2
3
4
5
6
7
8 n
9 x
1
−1.80 −0.00 0.24
−0.00 0.27
−0.00 0.25
−0.00 0.00
2
3
0.00
−0.51
0.00
−0.00
0.00
−0.35
0.00
0.00
0.00
−1.31
−0.00
0.00
0.00
−0.24
−0.97
0.00
−0.00
−0.00
4
5
0.00
0.76
−1.28
1.12
−0.00
0.87
−0.68
−0.38
−0.00
−0.01
−0.29
0.22
−0.00
0.01
−0.00
−0.00
−0.00
0.00
6
7
−0.00
−0.43
−0.00
−0.53
−0.00
0.31
0.00
−0.58
0.00
0.30
−0.00
0.62
0.00
−0.65
0.65
0.00
−0.74
0.00
8
9
−0.68
0.76
−0.13
−1.12
0.58
0.87
−0.89
0.33
−0.53
−0.01
−0.54
0.22
0.15
0.01
−0.00
−0.00
0.00
−0.00
10
11
−0.00
−0.43
−0.00
0.53
−0.00
0.31
0.00
0.58
−0.00
0.30
0.00
−0.62
−0.00
−0.65
0.65
−0.00
0.74
−0.00
12
13
0.68
0.28
−0.13
0.00
−0.58
−0.30
−0.89
0.00
0.53
−1 17
−0.54
0.00
−0.15
−0.61
0.00
−0.00
0.00
0.00
14
15
−0.07
0.15
−0.48
−0.09
−0.61
−0.75
0.49
0.82
0.46
−0.03
0.68
−0.55
−0 59
0.61
0.00
−0.00
0.00
−0.00
16
0.15
0.09
−0.75 −0.82 −0.03
0.55
0.161
0.00
0.00
10
11
12 x
13
14
15
16
17
C
8
> > <
> > :
1
−0.00 0.01
−0.00 0.00
−0.09 0.33
−0.00 0.48
2
3
−0.00
−0.00
−0.00
0.33
−0.56
−0.00
0.00
−0.00
−0.00
−0.36
−0.00
−0.17
−0.00
−0.00
0.00
0.01
4
5
−0.49
−0.14
−0.00
0.05
−0.00
0.00
−0.30
−0.03
0.00
−0.03
−0.00
−0.20
0.16
0.44
−0.00
0.36
C
8
> > <
> > :
6
7
−0.00
−0.12
0.00
−0.35
−0.40
−0.00
−0.00
0.37
0.00
−0.12
−0.00
−0.12
0.00
0.01
0.00
−0.00
8
9
0.41
0.14
0.00
0.05
−0.00
−0.00
0.07
0.03
0.29
−0.03
−0.14
−0.20
0.02
−0.44
−0.01
0.36
C
8
> > <
> > :
10
11
0.00
0.12
0.00
−0.35
−0.40
−0.00
0.00
−0.37
−0.00
−0.12
−0.00
−0.12
0.00
−0.01
0.00
−0.00
12
0.41
−0.00 −0.00 0.07
−0.29 0.14
0.02
0.01
H
8
> > > > <
> > > > :
13
0.00
−0.40 −0.00 0.00
0.27
0.32
0.00
0.08
14
15
0.37
−0.07
0.26
−0.33
0.00
0.00
−0.15
0.36
0.27
0.02
−0.15
−0.23
0.17
0.19
0.04
0.05
16
17
0.07
−0.37
−0.33
0.26
0.00
−0.00
−0.36
0.15
0.02
0.27
−0.23
−0.15
−0.19
−0.17
0.05
0.04
M.O.’s 10–17 have 2e
−
M.O.’s 9 has le
−
M.O.’s 1–8 empty
Atomic orbitals 1–4, 5–8, and 9–12 are carbon orbitals in the order 2 s , 2p s , 2p x , 2p y , for each atom
A.O.’s 13–17 are hydrogen 1s
1.4 The Extended Hückel Procedure
7