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. 2023 Dec 15;9(1):837–857. doi: 10.1021/acsomega.3c06841

Table 6. Fukui Function of (3).

atom N N – 1 N + 1 f+ f f0
C-1 0.0679 0.0532 0.0674 –0.0005 0.0147 –0.0071
N-2 –0.0801 –0.0265 –0.1109 –0.0308 –0.0537 0.0422
C-3 –0.0486 0.0039 –0.0928 –0.0442 –0.0525 0.0483
C-4 –0.3512 –0.4643 –0.4411 –0.0899 0.1132 –0.0116
C-5 0.1717 0.3426 0.21277 0.0411 –0.1709 0.0649
N-6 0.0990 0.1784 0.10126 0.0023 –0.0794 0.0386
N-7 –0.0185 0.0396 –0.0483 –0.0298 –0.0581 0.0439
C-8 –0.3310 –0.1790 –0.3297 0.0014 –0.1520 0.0753
C-9 –0.1382 –0.4060 –0.1609 –0.0227 0.2678 –0.1226
C-10 0.5749 0.7352 0.6347 0.0600 –0.1603 0.0502
C-11 –0.4091 –0.3697 –0.5266 –0.1175 –0.0394 0.0785
C-12 –0.2252 –0.2265 –0.2918 –0.0667 0.0014 0.0326
C-13 –0.3161 –0.2796 –0.2825 0.0336 –0.0365 0.0015
C-14 –0.299 –0.3564 –0.3639 –0.0650 0.0574 0.0038
C-15 –0.0289 –0.0853 0.0221 0.0509 0.0564 –0.0537
N-16 –0.0465 –0.0160 –0.1337 –0.0872 –0.0305 0.0588
C-17 –0.1931 –0.7848 –0.3077 –0.1147 0.5917 –0.2385
C-18 –0.5012 –0.2963 –0.3509 0.1503 –0.2049 0.0273
C-19 1.1232 1.7436 1.0098 –0.1134 –0.6204 0.3669
C-20 –0.9195 –1.1579 –0.9539 –0.0344 0.2385 –0.1020
C-21 0.1313 0.3617 0.1031 –0.0282 –0.2304 0.1293
S-22 –0.4902 –0.5191 –0.6296 –0.1394 0.0289 0.0552
H-23 0.2113 0.2622 0.1710 –0.0403 –0.0509 0.0456
H-24 0.1968 0.2418 0.1587 –0.0381 –0.0450 0.0415
H-25 0.1983 0.2395 0.2031 0.0048 –0.0412 0.0182
H-26 0.1761 0.2047 0.1499 –0.0262 –0.0286 0.0274
H-27 0.1573 0.1981 0.1229 –0.0344 –0.0407 0.0376
H-28 0.1737 0.2089 0.1343 –0.0394 –0.0352 0.0373
H-29 0.2107 0.2350 0.1929 –0.0178 –0.0243 0.0210
H-30 0.1716 0.2351 0.1450 –0.0266 –0.0635 0.0450
H-31 0.1562 0.1923 0.1012 –0.0550 –0.0361 0.0455
H-32 0.2422 0.3011 0.1882 –0.0540 –0.0589 0.0564
H-33 0.1794 0.1786 0.1918 0.0124 0.0008 –0.0066
H-34 0.1544 0.2121 0.1139 –0.0405 –0.0577 0.0491