QUANTUM COMPUTATIONAL STUDIES ON PORPHYCENE - Theoretical and Computational Research in the 21st Century - page 176

The calculated Fukui functions (au) and local softnesses (au) of pyrrol
using HMO theory is presented in Table 9.6.

TABLE 9.6 Calculated Fukui functions (au) and local softnesses (au) of pyrrol using

HMO theory
Atom
no. f + ( r ) f − ( r ) f 0 ( r ) S + S - S 0

1 0.68890322 0.7236045 0.70625386 3.730274 3.918174 3.824224

2 0.17087858 0.27632178 0.22360018 0.925273 1.496227 1.21075

3 0.17087858 0.27632178 0.22360018 0.925273 1.496227 1.21075

4 0.68890322 0.7236045 0.70625386 3.730274 3.918174 3.824224

5 0.28035072 0 0.14017536 1.518043 0 0.759022

In Table 9.7, we have summarized the HMO Fukui functions (au) and
local softnesses (au) of porphycene.

TABLE 9.7 Calculated HMO Fukui functions (au) and local softnesses (au) of porphycene

Atom no. f + ( r ) f - ( r ) f 0 ( r ) S + S - S 0

1 0.0725805 0.11319282 0.09288666 0.730421 1.139127 0.934774

2 0.02138312 0.05030792 0.03584552 0.215191 0.506279 0.360735

3 0.04286592 0.05030792 0.04658692 0.431385 0.506279 0.468832

4 0.05497928 0.11319282 0.08408605 0.553289 1.139127 0.846208

5 0.16669538 0.05030792 0.10850165 1.677556 0.506279 1.091917

6 0.16669538 0.05030792 0.10850165 1.677556 0.506279 1.091917

7 0.05497928 0.11319282 0.08408605 0.553289 1.139127 0.846208

8 0.04286592 0.05030792 0.04658692 0.431385 0.506279 0.468832

9 0.02138312 0.05030792 0.03584552 0.215191 0.506279 0.360735

10 0.0725805 0.11319282 0.09288666 0.730421 1.139127 0.934774

11 0.0725805 0.11319282 0.09288666 0.730421 1.139127 0.934774

12 0.02138312 0.05030792 0.03584552 0.215191 0.506279 0.360735

13 0.04286592 0.05030792 0.04658692 0.431385 0.506279 0.468832

14 0.05497928 0.11319282 0.08408605 0.553289 1.139127 0.846208

15 0.16669538 0.05030792 0.10850165 1.677556 0.506279 1.091917

16 0.16669538 0.05030792 0.10850165 1.677556 0.506279 1.091917