Table 3 Geometric parameters for chalcone 3 obtained with different theoretical methods vs experimental data for chalcone 7
From: Experimental and quantum chemical studies of a novel synthetic prenylated chalcone
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 |