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

Article ID	Journal	Published Year	Pages	File Type
5394426	Computational and Theoretical Chemistry	2012	6 Pages	PDF

Abstract

âº We propose a mechanism for the hydrolysis of [Pd(CNN)P(OMe)3]+. âº B3LYP functional with LANL2DZ basis set for Pd atom are used. âº A model is presented in which an enol form is produced in the rate determining step. âº The calculated parameters are in good agreement with the experimental values.

Keywords

Organopalladium Solvent effects Mechanism Density functional theory Hydrolysis Activation parameters

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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

Authors

S. Hooman Vahidi, Ali Morsali, S. Ali Beyramabadi,