Table 1.2 Energy of MO in
allyl anion ([1], p. 71)
M.O.
Energy (eV)
Occ.
1
53.22
0
2
3
36.55
28.31
0
0
4
5
22.97
18.76
0
0
6
7
7.30
5.19
0
0
8
9
−4.63
−10.16
0
1
10
11
−12.67
−13.83
2
2
12
13
−14.03
−15. 01
2
2
14
15
−15.96
−19.40
2
2
16
−22.83
2
M.O. 12 is the lowest energy occupied molecular orbital having p
symmetry
It is composed of −0.40 2p z (C 2 ) −0.56 2p z (C 1 ) −0.40 2p z (C 3 )
E = −14.03 eV. This is in agreement with the results of the
simple Hückel approach because in the case of allyl all the
Hückel requirements are satisfied
Scheme 1.2 Allyl anion
8
1 The Electronic Structure Determination
allyl anion ([1], p. 71)
M.O.
Energy (eV)
Occ.
1
53.22
0
2
3
36.55
28.31
0
0
4
5
22.97
18.76
0
0
6
7
7.30
5.19
0
0
8
9
−4.63
−10.16
0
1
10
11
−12.67
−13.83
2
2
12
13
−14.03
−15. 01
2
2
14
15
−15.96
−19.40
2
2
16
−22.83
2
M.O. 12 is the lowest energy occupied molecular orbital having p
symmetry
It is composed of −0.40 2p z (C 2 ) −0.56 2p z (C 1 ) −0.40 2p z (C 3 )
E = −14.03 eV. This is in agreement with the results of the
simple Hückel approach because in the case of allyl all the
Hückel requirements are satisfied
Scheme 1.2 Allyl anion
8
1 The Electronic Structure Determination