Table 1.
Optimized geometrical bond lengths of DAHA
| Parameter | B3LYP/6-311++G(d,p) | B3LYP/6-31+G(d) | B3LYP-D3 | CAM-B3LYP | Experimental |
|---|---|---|---|---|---|
| Bond length (Å) | |||||
| C1–C2 | 1.55 | 1.55 | 1.55 | 1.54 | 1.53 |
| C1–O3 | 1.20 | 1.21 | 1.20 | 1.20 | 1.25 |
| C1–O4 | 1.34 | 1.34 | 1.34 | 1.33 | 1.25 |
| C2–N7 | 1.48 | 1.48 | 1.48 | 1.47 | 1.48 |
| C2–H6 | 1.09 | 1.09 | 1.09 | 1.09 | 0.91 |
| N7–H11 | 1.01 | 1.02 | 1.02 | 1.01 | 1.01 |
| N7–H12 | 1.02 | 1.02 | 1.02 | 1.01 | 0.89 |
| C2–C5 | 1.54 | 1.54 | 1.53 | 1.53 | 1.52 |
| C5–H9 | 1.10 | 1.10 | 1.10 | 1.09 | 1.06 |
| C5–H10 | 1.09 | 1.10 | 1.09 | 1.09 | 1.09 |
| C5–C8 | 1.53 | 1.53 | 1.53 | 1.52 | 1.52 |
| C8–H15 | 1.09 | 1.10 | 1.09 | 1.09 | 1.11 |
| C8–H16 | 1.09 | 1.10 | 1.09 | 1.09 | 1.02 |
| C8–C14 | 1.53 | 1.53 | 1.53 | 1.53 | 1.53 |
| C14–H18 | 1.09 | 1.10 | 1.10 | 1.09 | 1.18 |
| C14–H19 | 1.09 | 1.09 | 1.09 | 1.09 | 1.07 |
| C14–C17 | 1.53 | 1.53 | 1.53 | 1.53 | 1.52 |
| C17–H20 | 1.10 | 1.11 | 1.10 | 1.10 | 1.04 |
| C17–H21 | 1.09 | 1.09 | 1.09 | 1.09 | 1.04 |
| C17–N22 | 1.47 | 1.47 | 1.47 | 1.46 | 1.48 |
| N22–H23 | 1.02 | 1.02 | 1.02 | 1.01 | 0.82 |
| N22–H24 | 1.01 | 1.02 | 1.01 | 1.01 | 0.97 |