Table 5 The NBO natural charge for non protonated compounds in gas phase.
Atoms | Compound 1 | Compound 2 | Compound 3 |
|---|---|---|---|
C1 | 0.304 | 0.305 | 0.303 |
N2 | − 0.577 | − 0.522 | − 0.578 |
C3 | 0.613 | 0.415 | 0.613 |
C4 | − 0.232 | − 0.232 | − 0.232 |
C5 | 0.415 | 0.614 | 0.414 |
N6 | − 0.520 | − 0.576 | − 0.522 |
O7 | – | – | -0.532 |
C8 | – | – | − 0.028 |
O8 | − 0.533 | − 0.533 | – |
C9 | − 0.031 | − 0.030 | – |
C10 | – | – | – |
C11 | – | – | − 0.494 |
C12 | − 0.512 | − 0.501 | – |
C14 | – | – | 0.670 |
C15 | 0.806 | 0.815 | − 0.629 |
N16 | – | – | − 0.802 |
O16 | − 0.599 | − 0.610 | – |
O17 | − 0.685 | − 0.562 | – |
N18 | – | − 0.228 | – |
C19 | 0.215 | 0.216 | – |
N19 | – | – | − 0.228 |
C20 | − 0.600 | − 0.600 | 0.216 |
C21 | – | – | − 0.601 |
C23 | – | – | – |
C24 | – | – | – |
N24 | − 0.278 | − 0.280 | – |
C25 | – | 0.159 | – |
N25 | − 0.228 | – | − 0.279 |
C26 | 0.158 | − 0.226 | 0.158 |
C27 | − 0.223 | − 0.214 | − 0.225 |
C28 | − 0.212 | − 0.188 | − 0.213 |
C29 | − 0.189 | – | − 0.189 |
C30 | – | − 0.190 | – |
C31 | − 0.190 | – | − 0.225 |
C32 | – | − 0.215 | – |
C33 | − 0.213 | – | − 0.213 |
C36 | – | − 0.036 | – |
C39 | – | − 0.601 | – |
