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The decarboxylation mechanism of oxaloacetate catalyzed by transition metal ions M(II) (M=Cu, Zn, Co) has been studied using Density Functional Theory (DFT). The calculations show that the catalytic cycle contains two stages: the formation of oxaloacetate-M(II) complexes, and the cleavage of the C-C bond, the latter one is the rate-determining step in the whole reaction. DFT studies suggest that there are two forms of oxaloacetate dianion, the enol and the keto, the energy barriers for the C-C bond cleavage of the three oxaloacetate(enol)-M(II) complexes are 89.5(Cu), 261.5(Zn), and 37.5(Co) kJ/mol, and the energy barrier for the keto form of oxaloacetate-M(II) complexes are 25.3(Cu), 31.2(Zn) and 63.3(Co) kJ/mol, respectively. The results investigate that the keto form of the oxaloacetate-M(II) complexes is easily than the enol form, and Cu(II) has better catalytic activity than the other two metal ions.

Mechanistic Insights into the Decarboxylation of Oxaloacetate Catalyzed by Transition Metal Ions