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Table 6 Experimental and theoretical data for 13 C 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
TMS        
C 184.3 189.4 185.4 190.9 188.8 195.2 188.1a
Chalcone 3        
19 184.38 183.78 175.00 206.29 202.74 187.04 188.68
43 160.65 159.54 151.48 177.15 171.63 161.87 153.11
21 160.94 159.86 153.17 177.15 174.30 158.80 150.67
37 160.09 158.78 152.27 175.56 173.06 156.64 149.60
48 155.40 153.63 146.72 172.47 164.48 151.23 149.24
8 149.15 148.98 140.81 167.53 165.44 153.45 144.27
31 145.64 144.50 138.93 162.86 164.26 143.28 138.22
12 138.25 136.97 130.95 155.14 151.63 134.82 131.61
1 129.15 129.14 122.61 147.00 143.97 129.38 127.94
13 128.09 128.14 120.58 145.25 141.22 133.61 122.87
10 120.47 120.80 114.52 136.30 134.81 118.52 122.82
7 138.29 136.98 131.58 154.11 152.28 135.95 119.52
25 128.25 128.05 122.39 143.87 142.90 126.28 119.44
2 134.78 134.68 128.02 151.28 150.14 136.05 112.65
3 123.44 123.67 116.70 140.14 138.96 126.45 110.86
14 128.61 129.00 120.78 146.10 141.89 135.42 110.46
15 109.45 109.52 103.29 124.48 121.61 109.87 109.95
22 73.10 72.30 72.10 74.10 73.80 64.50 65.81
49 59.20 58.80 58.00 60.60 60.00 55.20 56.10
44 54.40 54.00 54.30 53.10 54.60 49.10 56.08
38 60.40 60.00 59.20 61.00 61.30 55.80 56.02
27 28.00 27.90 27.20 26.30 25.90 25.50 25.87
32 18.90 19.10 18.30 19.60 20.50 17.40 18.31
Unsigned difference average * 7.221 6.653 5.226 17.376 15.760 7.355  
  1. a Experimental value for TMS was taken from reference: Chem. Phys. Lett. 1987, 134, 461–466.
  2. * Calculated as the difference between experimental and theoretical values.