Abstract
In this work, a mechanism of the reaction between palladium(II) and maleic acid has been theoretically investigated in detail. Upon spectroscopic studies, a structure for this complex had been proposed in which the hydrogen maleate was coordinated to palladium through a C=C double bond and one carboxylic group. Experimentally, a three-pathways mechanism had been proposed for this process, which consists of a slow ring closure (kSRC) and two bimolecular processes (k3, k4). The kSRC pathway is the direct and dominant route. The k3 and k4 pathways commence with the attack of a maleic acid to hydrogen maleate in the palladium complex. Using the quantum mechanical approach, different pathways were investigated. Considering the solvent effects, the activation energies of three pathways and other contingent pathways were calculated and compared with each other and experimental results.
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