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 | — |