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Study on computer simulation prediction of the structure properties of heme-arsenic complexes

We used the computer program Gaussian 16 B.01 for density functional theory calculations, replacing the central metal atom of heme with arsenic atom to obtain the optimized structure of the complex formed by the heme ligand and As. Under the same level of calculation, we analyzed and predicted the structural properties, infrared spectrum, UV-Vis absorption spectrum, binding energy and frontier molecular orbital levels of the synthetic complex, and compared these properties with heme to determine the differences. Studies have predicted that the binding capacity of the heme ligand to arsenic is weaker than that to iron, and the chemical stability of the complex formed by As is weaker than that formed by Fe.