In line with our expectations, the transferred state in Fig. As a final note, both the interaction energy and change in bond length in the transferred state where a proton is transferred from the PD to form NNH show strong correlations (≥ |0.7|) with the Kamlet-Taft α (Fig. ). This supports our earlier assertion that the Kamlet-Taft parameters would be significant for predicting protonation. Thus for a purely dissociative pathway, the Kamlet-Taft α and β parameters may be more appropriate for the subsequent hydrogenation steps beyond the scope of this study.