Table 5.
Net atomic charges (q, ē) and Wiberg bond indexes according to NBO scheme (B3LYP/aug-cc-pVTZ).
| 4-NO2-PyO | PyO | 4-Me-PyO | |
|---|---|---|---|
| q(O1) | −0.469 | −0.527 | −0.539 |
| q(N1) | 0.107 | 0.088 | 0.082 |
| q(O2) | −0.375 | ||
| q(N2) | 0.498 | ||
| q(C3) | −0.010 | −0.013 | −0.004 |
| q(C2) | −0.184 | −0.208 | −0.211 |
| q(C1) | 0.028 | −0.216 | −0.026 |
| q(ring)∗ | −0.253 | −0.570 | −0.374 |
| q(R)∗ | −0.252 | 0.214 | 0.042 |
| Q(N1–O1) | 1.328 | 1.283 | 1.271 |
| Q(N2–O2) | 1.486 | ||
| Q(N2–C1) | 0.945 | ||
| Q(N1–C3) | 1.182 | 1.202 | 1.203 |
| Q(C3–C2) | 1.505 | 1.484 | 1.485 |
| Q(C2–C1) | 1.353 | 1.413 | 1.382 |
∗
q(ring) – total natural charge of the heterocyclic ring (C1–C2–C4–N1–C5–C3). q(R) - total natural charge of the substituent.