Theory of Proton Transfer to Transition Metal Hydrides

Theory of Proton Transfer to Transition Metal Hydrides 

When the initial hydride CpRuH(CO)(PH3), It, is placed near H3O+, a proton transfer occurs without the energy barrier to form the dihydrogen complex [CpRu(H2)(CO)(PH3)]+, in good agreement with the data of Orlova and Scheiner [42]. Dihydrogen-bonded intermediates appear on the protonation pathway if the hydride It interacts with the weaker acids TFA and PFTB. However, the 

The unusual kinetics observed for proton transfer to a hydride ligand in the cluster [W3S4(PH3)6H3]+ has been interpreted by a mechanism that includes two 

To support this mechanism independently, the authors have performed DFT/ B3LYP calculations with full optimizations of geometries and energies for both 

TABLE 10.6. Relative Energies (kcal/mol) Calculated for Intermediates and Transition States TSl and TS2  

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