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TABLE 9.7
(Continued)
Atom no.
f + ( r )
f - ( r )
f 0 ( r )
S +
S -
S 0
17
0.05497928
0.11319282
0.08408605
0.553289
1.139127
0.846208
18
0.04286592
0.05030792
0.04658692
0.431385
0.506279
0.468832
19
0.02138312
0.05030792
0.03584552
0.215191
0.506279
0.360735
20
0.0725805
0.11319282
0.09288666
0.730421
1.139127
0.934774
21
0.141512
0.12280968
0.13216084
1.42412
1.235907
1.330014
22
0.141512
0.12280968
0.13216084
1.42412
1.235907
1.330014
23
0.141512
0.122880968
0.13216084
1.42412
1.236625
1.330014
24
0.141512
0.12280968
0.13216084
1.42412
1.235907
1.330014
In Table 9.8, the computed AM1 Fukuifunctions (au) and local
softnesses(au) of various sites of Pyrrol are tabulated.
TABLE 9.8
Calculated AM1 Fukui functions (au) and local softnesses (au) of Pyrrol
Atom
no
Total f + ( r )
Total f ( r )
f 0
S +
S
S 0
1 C
0.170630296
0.26346256
0.217046428
0.923929063
1.426597281
1.175263
2 C
0.62453288
0.736538605
0.680535743
3.381721138
3.988209828
3.684965
1.9384986 ×
10 −9
3 N
0.409693666
3.58 × 10 −10
0.2048468
2.21840959
1.1092046
4C
0.6245209
0.73653198
0.68052644
3.381656269
3.988173955
3.684915
5 C
0.170622453
0.263453495
0.217037974
0.923886595
1.426548195
1.175217
We have tabulated the calculated AM1 Fukui functions (au) and local
softnesses (au) of various sites of porphycene in Table 9.9.
TABLE 9.9
Calculated AM1 Fukui functions (au) and local softnesses (au) of porphycene
Atom no
f + ( r )
f - ( r )
f 0
S +
S -
S 0
1 N
0.0028379
0.0109086
0.00687325
0.02856
0.10978
0.06917
2 C
0.0168583
0.2413346
0.12909645
0.169656
2.428695
1.299175
3 C
0.016241
0.2413521
0.12879655
0.163443
2.428871
1.296157
4 N
0.0028301
0.0109081
0.0068691
0.028481
0.109775
0.069128
5 C
0.0053452
0.3120736
0.1587094
0.053792
3.140584
1.597188
 
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