Oxalate decarboxylase (OxDC) is a manganese-dependent enzyme that catalyzes the breakdown of oxalate to carbon dioxide and formate in the presence of oxygen. The mechanism by which C-C bond cleavage is catalyzed by the enzyme is poorly understood, but the reaction has been proposed to proceed via a metal-bound oxalate radical anion. This lecture will detail the results of coupled-cluster CCSD(T) calculations on the decarboxylation of oxalic acid radicals in an effort to understand the feasibility of putative mechanisms for the OxDC-catalyzed reaction. The participation of water molecules in facilitating the decarboxylation of oxalate radicals will also be discussed.

Investigating the role of radical chemistry in facilitating cleavage of the C-C bond in oxalic acid

246th National Meeting (2013)

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