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Table 5 Experimental and theoretical data for 1 H NMR chemical shifts in ppm, calculated for compound 3 in M06-2X/6-311++G(d,p) optimized geometry

From: Experimental and quantum chemical studies of a novel synthetic prenylated chalcone

Atom label 6-311++G(d,p) Experimental data
DFT: DFT: DFT: DFT: DFT: HF
B3LYP PBE1PBE TPSS M05-2X M06-2X
33, 34, 35 1.66 1.62 1.73 1.69 1.66 1.61 1.76
28, 29, 30 1.73 1.71 1.82 1.42 1.51 1.66 1.79
50,51, 52 3.58 3.54 3.68 3.37 3.58 3.39 3.97
45, 46, 47 3.73 3.68 3.84 3.72 3.87 3.51 3.94
39, 40, 41 3.65 3.59 3.75 3.58 3.63 3.44 3.97
23 3.78 3.76 3.96 3.70 3.70 3.35 4.63
24 4.62 4.60 4.74 4.55 4.48 4.37 4.65
26 5.78 5.85 5.86 6.39 6.65 5.67 5.53
18 6.42 6.55 6.36 6.85 7.00 6.58 6.89
4 7.03 7.16 7.06 7.49 7.77 7.28 6.94
6 7.72 7.83 7.70 8.32 8.44 7.95 7.17
5 7.26 7.37 7.31 7.85 7.81 7.39 7.22
11 7.51 7.59 7.60 8.02 8.29 7.26 7.42
17 8.06 8.14 7.93 8.28 7.97 8.55 7.63
16 7.67 7.80 7.66 8.42 8.37 7.90 7.69
9 7.88 7.95 7.82 8.15 8.34 8.37 7.77
Unsigned difference average * 0.251 0.305 0.225 0.517 0.541 0.438
  1. * Calculated as the difference between experimental and theoretical values.