Table 14.3 Mulliken spin densities on the various atoms of the series b monoradicals for the
RDFT and UDFT solutions
Atoms number
2b
3b
Hückel
RDFT
UDFT
Hückel
RDFT
UDFT
1
0.516
0.600
0.767
0.504
0.590
0.758
2
–
0.009
−0.185
–
0.009
−0.184
3
0.129
0.099
0.225
0.125
0.098
0.222
4
–
0.003
−0.133
–
0.003
−0.133
5
0.129
0.104
0.244
0.125
0.102
0.240
8
–
0.002
−0.073
–
0.002
−0.078
9
0.032
0.022
0.081
0.031
0.022
0.080
10
–
0.001
−0.043
–
0.001
−0.048
11
0.032
0.024
0.084
0.031
0.022
0.083
14
–
–
–
–
0.001
−0.025
15
–
–
–
0.008
0.005
0.027
16
–
–
–
–
<10
−3
−0.015
17
–
–
–
0.008
0.006
0.029
Table 14.4 Mulliken spin densities on the various atoms of the series c monoradicals for the
RDFT and UDFT solutions
Atoms number
2c
3c
Hückel
RDFT
UDFT
Hückel
RDFT
UDFT
1
0.571
0.650
0.812
0.571
0.650
0.813
2
–
0.009
−0.188
–
0.009
−0.188
3
0.143
0.106
0.248
0.143
0.106
0.249
4
–
0.004
−0.125
–
0.004
−0.124
5
0.143
0.109
0.268
0.143
0.109
0.268
6
–
0.003
−0.130
–
0.003
−0.130
7
0.143
0.102
0.242
0.143
0.102
0.243
8
–
<10
−3
0.030
–
<10
−3
0.033
9
–
<10
−3
−0.027
–
<10
−3
−0.027
10
–
0.001
0.017
–
0.001
0.018
11
–
<10
−3
−0.026
–
<10
−3
−0.025
12
–
0.001
0.017
–
0.001
0.019
13
–
<10
−3
−0.029
–
<10
−3
−0.029
14
–
–
–
–
<10
−3
0.008
15
–
–
–
–
<10
−3
−0.008
16
–
–
–
–
<10
−3
0.004
17
–
–
–
–
<10
−3
−0.008
18
–
–
–
–
<10
−3
0.004
19
–
–
–
–
<10
−3
−0.009
14 Magnetic Properties of Conjugated Hydrocarbons …
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