Table 1. Parameters for Eq 1 for Titanium Hydroamination and Statistics for the Regression.
| parametera (descriptor) | naturalb parameters | scaledb parameters (−1 to +1) |
|---|---|---|
| a (intercept) | –8.8 ± 2.5 | –0.43 ± 0.18 |
| b (LDP)1 | 2.4 ± 0.34 | 3.0 ± 0.42 |
| c (LDP)2 | –0.72 ± 0.42 | –0.90 ± 0.53 |
| d (% Vbur)1 | –0.17 ± 0.071 | –0.63 ± 0.26 |
| e (% Vbur)2 | –0.41 ± 0.068 | –1.5 ± 0.25 |
The descriptors are given in parentheses simply to show which parameter goes with which descriptor. In the model, the parameter given for the natural value is multiplied by the descriptor value (e.g., LDP) for that specific ligand side.
The regression was done on the Box–Cox weighted rate constants (eq 2a). See the Supporting Information for the data analysis. The regression using the unweighted data gives similar values, which are given in the Supporting Information. For the fit, R2 = 0.98, adjusted R2 = 0.97, n = 17, and F = 140 (p-value = 6 × 10–10). The p-values for all the individual parameters are <0.005. The values shown (ui) in the table are ui = bi ± tcrit·si, where bi = parameter from regression, tcrit = critical t-value for the 95% probability level and 12 degrees of freedom (2.179),40 and si = standard error. More details on the error analysis can be found in the Supporting Information.