Table 1.
Selected measured and calculated NMR data.[a]
| Complex | Method | H1 (ppm) | C1 (ppm) | 1 J (1H1‐13C1) [Hz] |
|---|---|---|---|---|
| 5 a | Exp[b] | 12.35 (4.92) | 290.0 (69.7)[d] | – |
| DFT[c] | 12.12 (4.22) | 280.8 (72.2) | 125.2 (144.2) | |
| 5 b | Exp[b] | 12.67 (4.28) | 287.9 (71.8) | 129.8 (143.9) |
| DFT[c] | 12.17 (4.24) | 280.2 (71.2) | 124.4 (143.4) | |
| 5 c | Exp[b] | 12.32 (4.17) | 290.0 (73.7) | 127.8 (144.3) |
| DFT[c] | 12.09 (4.30 | 278.9 (75.4) | 126.1 (144.6) | |
| 5 d | Exp[b] | 12.57 (4.24) | 289.0 (71.4)[d] | – |
| DFT[c] | 12.03 (4.69) | 274.6 (74.0) | 125.6 (144.4) | |
| 5 e | Exp[b] | 11.74 (3.26) | 284.6 (70.7)[d] | – |
| DFT[c] | 11.06 (−) | 272.4 (−) | 125.4 (144.4) |
[a] Data for the corresponding carbenoid precursor given within parentheses. [b] −90 °C in CD2Cl2. [c] Computed at 25 °C in CH2Cl2. [d] 25 °C in [D8]toluene.