Table 3.
Geometric parameters for chalcone 3 obtained with different theoretical methods vs experimental data for chalcone 7
| Structural parameters |
DFT: |
DFT: |
DFT: |
DFT: |
DFT: |
HF | Rajesh et al. [5] |
|---|---|---|---|---|---|---|---|
| B3LYP | PBE1PBE | TPSS | M05-2X | M06-2X | |||
|
Bond Length (Å) |
|
|
|
|
|
|
|
| C13 – C12 |
1.397 |
1.393 |
1.404 |
1.393 |
1.381 |
1.381 |
1.406 |
| C12 – C19 |
1.498 |
1.491 |
1.498 |
1.493 |
1.497 |
1.497 |
1.472 |
| C19 – C10 |
1.484 |
1.479 |
1.483 |
1.485 |
1.491 |
1.491 |
1.487 |
| C10 = C8 |
1.346 |
1.343 |
1.355 |
1.342 |
1.328 |
1.330 |
1.319 |
| C8 – C7 |
1.460 |
1.455 |
1.459 |
1.464 |
1.473 |
1.473 |
— |
| C7 – C3 |
1.406 |
1.402 |
1.413 |
1.403 |
1.396 |
1.396 |
1.377 |
| C19 = O20 |
1.226 |
1.221 |
1.240 |
1.224 |
1.196 |
1.196 |
1.216 |
|
Bond angle (º) |
|
|
|
|
|
|
|
| C13-C12-C19 |
124.18 |
124.23 |
124.27 |
123.51 |
123.83 |
123.84 |
118.5 |
| C8-C7-C3 |
123.24 |
123.13 |
123.30 |
122.88 |
123.21 |
123.21 |
— |
| O20 = C19-C12 |
119.964 |
119.99 |
119.87 |
120.05 |
119.98 |
120.00 |
121.0 |
| C12-C19-C10 |
118.96 |
118.91 |
119.10 |
118.80 |
118.87 |
118.88 |
120.4 |
| O20 = C19-C10 |
121.07 |
121.10 |
121.05 |
121.15 |
121.14 |
121.14 |
118.6 |
| C7-C3-C37 |
121.36 |
121.34 |
121.28 |
120.94 |
121.16 |
121.16 |
121.6 |
| C8 = C10-C19 |
120.41 |
119.87 |
121.21 |
119.29 |
119.94 |
119.95 |
120.7 |
| C7-C8 = C10 | 127.95 | 127.84 | 127.94 | 127.22 | 127.80 | 127.79 | 128.0 |