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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