Quantum mechanical study on the mechanism and kinetics of the hydrolysis of organopalladium Complex [Pd(CNN)P(OMe)3]+ in low acidity range

In this work, mechanism and kinetics of the hydrolysis of Organopalladium Complex [Pd(CNN)P(OMe)3]+ in low acidity range, has been theoretically investigated in detail. Using quantum mechanical approach, different probabilities were investigated and ultimately a model was presented in which an enol form is produced in the rate determining step and in continuation is converted into products. Considering the solvent effects, the activation energy, activation enthalpy and activation Gibbs free energy for the rate determining step were calculated, which are in good agreement with the experimental values.