The structures of iron(III) complexes with biodegradative chelating agent, methylglycinediacetic acid [H3(mgda)], were computationally predicted based on the DFT method. The structures of dinuclear iron(III) complexes, [Fe2O(mgda)2(CO3)]4– and [Fe2O(mgda)2(H2O)4]2–, were predicted, and the structures were thought to be similar to those of related dinuclear iron(III) complexes with nitrilotriacetate (nta3–), [Fe2O(nta)2(CO3)]4– and [Fe2O(nta)2(H2O)4]2–, respectively. The mgda complex, [Fe2O(mgda)2(H2O)4]2–, is thought to interact with hydrogen peroxide like the nta complex [Fe2O(nta)2(H2O)4]2–.
