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 |