Table 2.
H3N-Cα, H3N+-Cα and Pd-Cα distances (Å) of transition states and Pd-ene product complexes (pb = phosphabenzene; py = pyridine)[a]
| Transition structures | Pd-ene product complexes | ||||
| Pb-X | py-Y | Pd-Cα | H3N-Cα | H3N+-Cα | |
| H | HNMe | cis | 2.754 | 1.930 | 1.594 |
| trans | 2.834 | 1.906 | 1.604 | ||
| H | H | cis | 2.728 | 1.968 | 1.588 |
| trans | 2.815 | 1.947 | 1.598 | ||
| H | NO2 | cis | 2.696 | 2.010 | 1.583 |
| trans | 2.797 | 1.989 | 1.592 | ||
| HNMe | HNMe | cis | 2.767 | 1.898 | 1.598 |
| trans | 2.850 | 1.866 | 1.611 | ||
| HNMe | H | cis | 2.745 | 1.932 | 1.593 |
| trans | 2.840 | 1.902 | 1.603 | ||
| HNMe | NO2 | cis | 2.718 | 1.969 | 1.588 |
| trans | 2.824 | 1.940 | 1.598 | ||
| NO2 | HNMe | cis | 2.733 | 1.970 | 1.587 |
| trans | 2.805 | 1.957 | 1.596 | ||
| NO2 | H | cis | 2.703 | 2.012 | 1.582 |
| trans | 2.787 | 1.997 | 1.590 | ||
| NO2 | NO2 | cis | 2.674 | 2.051 | 1.578 |
| trans | 2.765 | 2.040 | 1.586 | ||
[a] B3LYP/6-31G* (C, H, N, P, O), /SDD (Pd) optimized structures. Energies include ZPE corrections scaled by 0.9806.