Table 3. NPA Charges, e, on the Selected Atoms of the Compounds DCNO and PCNP, Computed at the B3LYP-D2/6-311+G* Level with the Implicit Effects from Methanol.
| atom | charge, e | atom | charge, e |
|---|---|---|---|
| DCNO | PCNP | ||
| Cl1 | –0.004 | N1 | –0.501 |
| O1 | –0.765 | H(N1) | 0.454 |
| O2 | –0.799 | N2 | –0.738 |
| O3 | –0.715 | HA(N2)a | 0.438 |
| N1 | –0.640 | O1 | –0.698 |
| H(N1) | 0.448 | H(O1) | 0.502 |
| N5 | –0.749 | O2 | –0.650 |
| HA(N5)a | 0.445 | O3 | –0.776 |
| N2 | –0.575 | O4 | –0.405 |
| N3 | –0.547 | O5 | –0.408 |
| H(N3) | 0.431 | N3 | 0.494 |
| N4 | –0.700 | O6 | –0.423 |
| HA(N4) | 0.418 | O7 | –0.420 |
| HB(N4) | 0.416 | N4 | 0.489 |
a
H-atoms participating in hydrogen bonding.