Some iron(III) complexes, including [Fe
2(
μ-O)(nta)
2(H
2O)
2]
2– (
1), [Fe
2(
μ-O)(edda)
2(H
2O)
2] (
2), and [Fe
2(
μ-O)(ida)
2(H
2O)
4] (
3), are considered to be carcinogens causing renal injuries according to the results of previous animal experiments, where nitrilotriacetate [(nta)
3–], ethylenediamine-
N,
N'-diacetate [(edda)
2–], and iminodiacetate [(ida)
2–] are the chelating ligands (chelators). On the other hand, a similar iron(III) complex [Fe
2(
μ-O)(pac)
2(H
2O)
2] (
4) is not considered to be a carcinogen, where
N-(2-pyridylmethyl) iminodiacetate [(pac)
2–] is the chelating ligand. In order to clarify the differences in carcinogenicity, the structures of complexes
1–
4 were investigated based on the density functional theory (DFT) method, because the structures of complexes had not been clarified in solution. As a result, two-point interaction with hydrogen peroxide or α-helix was found to be possible for carcinogenic iron(III) complexes
1 and
3, whereas the interaction was found to be impossible for non-carcinogenic iron(III) complex
4.
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