Table 3. Fukui Functions for the Atoms of Glycine Using Mulliken Population Analysis.
| Mulliken
atomic charges |
Fukui
functions |
||||||
|---|---|---|---|---|---|---|---|
| atoms | q(N + 1) | q(N) | q(N – 1) | fj+ | fj– | fj0 | Δf(r) |
| C1 | –2.676 | –0.238 | –0.42 | –2.438 | 0.182 | –1.128 | –2.62 |
| H2 | 0.192 | 0.178 | 0.305 | 0.014 | –0.127 | –0.0565 | 0.141 |
| C3 | 0.616 | 0.174 | 0.231 | 0.442 | –0.057 | 0.1925 | 0.499 |
| O4 | –0.106 | –0.321 | –0.252 | 0.215 | –0.069 | 0.073 | 0.284 |
| O5 | 0.542 | –0.217 | –0.158 | 0.759 | –0.059 | 0.35 | 0.818 |
| H6 | 0.174 | 0.282 | 0.334 | –0.108 | –0.052 | –0.08 | –0.056 |
| N7 | –0.451 | –0.601 | –0.105 | 0.15 | –0.496 | –0.173 | 0.646 |
| H8 | 0.222 | 0.278 | 0.395 | –0.056 | –0.117 | –0.0865 | 0.061 |
| H9 | 0.293 | 0.286 | 0.366 | 0.007 | –0.08 | –0.0365 | 0.087 |
| H10 | 0.192 | 0.178 | 0.305 | 0.014 | –0.127 | –0.0565 | 0.141 |