Table 7.
Fukui functions of 5TDOP with NPA atomic charges.
| Atoms | Natural charges |
Fukui functions |
Dual descriptor (Δr) | ||||
|---|---|---|---|---|---|---|---|
| N | N +1 | N-1 | fr + | fr - | fr0 | ||
| Cl1 | 0.0353 | 0.0903 | 0.0628 | 0.0550 | -0.0275 | 0.0138 | 0.0825 |
| O2 | 0.0057 | 0.0712 | 0.0384 | 0.0655 | -0.0327 | 0.0164 | 0.0982 |
| N3 | 0.0063 | 0.2289 | 0.1176 | 0.2226 | -0.1113 | 0.0557 | 0.3339 |
| C4 | -0.0018 | -0.0042 | 0.0030 | -0.0024 | -0.0048 | -0.0036 | 0.0024 |
| C5 | 0.0107 | -0.0039 | 0.0034 | -0.0146 | 0.0073 | -0.0037 | -0.0219 |
| C6 | 0.0054 | -0.0254 | 0.0100 | -0.0308 | -0.0046 | -0.0177 | -0.0262 |
| C7 | 0.0112 | -0.0237 | 0.0062 | -0.0349 | 0.0050 | -0.0150 | -0.0399 |
| C8 | 0.0023 | 0.0027 | 0.0025 | 0.0004 | -0.0002 | 0.0001 | 0.0006 |
| C9 | 0.0233 | 0.0142 | 0.0188 | -0.0091 | 0.0045 | -0.0023 | -0.0136 |
| C10 | 0.0158 | -0.0270 | 0.0056 | -0.0428 | 0.0102 | -0.0163 | -0.0530 |
| C11 | 0.0085 | 0.0195 | 0.0140 | 0.0110 | -0.0055 | 0.0028 | 0.0165 |
| C12 | -0.0062 | 0.0296 | 0.0117 | 0.0358 | -0.0179 | 0.0090 | 0.0537 |
| C13 | 0.0669 | 0.0115 | 0.0392 | -0.0554 | 0.0277 | -0.0139 | -0.0831 |
| C14 | 0.0359 | 0.0007 | 0.0183 | -0.0352 | 0.0176 | -0.0088 | -0.0528 |
| C15 | 0.0618 | 0.0252 | 0.0435 | -0.0366 | 0.0183 | -0.0092 | -0.0549 |
| C16 | 0.0459 | 0.0249 | 0.0354 | -0.0210 | 0.0105 | -0.0053 | -0.0315 |
| C17 | 0.0115 | 0.0428 | 0.0272 | 0.0313 | -0.0157 | 0.0078 | 0.0470 |
| C18 | 0.0112 | 0.0729 | 0.0421 | 0.0617 | -0.0309 | 0.0154 | 0.0926 |
| C19 | 0.0201 | 0.0236 | 0.0219 | 0.0035 | -0.0018 | 0.0009 | 0.0053 |
| C20 | 0.0371 | 0.0251 | 0.0311 | -0.0120 | 0.0060 | -0.0030 | -0.0180 |