Table 9 Experimental (in CDCl3), predicted (δpred) 13C and 1H chemical shifts (ppm) and calculated GIAO/B3LYP/6-31 + G(d,p) isotropic magnetic shielding tensors (σcalc) for (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one
1H | δexp (CDCl3) | CDCl3 | Gas phase | 13C | CDCl3 | Gas phase | ||||
|---|---|---|---|---|---|---|---|---|---|---|
δpred | σcalc | δpred | σcalc | δpred | σcalc | δpred | σcalc | |||
H18 | 7.36 | 7.42 | 23.9144 | 7.20 | 24.1513 | C1 | 115.85 | 62.9668 | 116.66 | 62.1766 |
H19 | 7.36 | 7.46 | 23.8777 | 7.22 | 24.1263 | C2 | 117.49 | 61.3681 | 117.18 | 61.6766 |
H21 | 2.42 | 2.66 | 28.8984 | 2.63 | 28.9317 | C3 | 111.81 | 66.8779 | 111.47 | 67.2105 |
H22 | 2.42 | 2.39 | 29.1857 | 2.34 | 29.2393 | C4 | 127.41 | 51.7495 | 125.56 | 53.5485 |
H23 | 2.42 | 2.21 | 29.3704 | 2.14 | 29.4509 | C5 | 111.58 | 67.1015 | 111.27 | 67.4047 |
H24 | 7.21 | 7.40 | 23.9349 | 7.15 | 24.2029 | C6 | 112.70 | 66.0193 | 112.14 | 66.5622 |
H25 | 7.39 | 7.41 | 23.9272 | 7.24 | 24.1070 | C7 | 129.24 | 49.9746 | 127.65 | 51.5188 |
H26 | 7.96 | 8.13 | 23.1789 | 8.01 | 23.3020 | C8 | 106.14 | 72.3815 | 106.55 | 71.98 |
H28 | 4.07 | 4.08 | 27.4169 | 3.92 | 27.5850 | C9 | 15.45 | 160.332 | 16.03 | 159.7719 |
H29 | 4.07 | 4.02 | 27.4732 | 3.92 | 27.5830 | C10 | 106.20 | 72.3198 | 104.77 | 73.708 |
H30 | 7.24 | 7.25 | 24.0981 | 6.95 | 24.4081 | C11 | 134.84 | 44.5441 | 135.63 | 43.7844 |
H32 | 7.28 | 7.33 | 24.0134 | 7.10 | 24.2574 | C13 | 149.18 | 30.6419 | 146.48 | 33.261 |
H33 | 7.10 | 7.10 | 24.2534 | 6.93 | 24.4260 | C14 | 110.11 | 68.5299 | 109.42 | 69.2007 |
| Â | Â | Â | Â | Â | Â | C15 | 107.00 | 71.5493 | 105.72 | 72.7857 |
| Â | Â | Â | Â | Â | Â | C16 | 109.94 | 68.6951 | 109.65 | 68.9804 |
| Â | Â | Â | Â | Â | Â | C17 | 99.92 | 78.414 | 100.35 | 77.9959 |