Computer simulation and prediction study for the molecular properties of heme-chromium complexes

By using computer software Gaussian 16 B.01, the optimized structure of complex formed by the heme ligand and Cr was obtained. The structural properties, infrared spectrum, UV-Vis absorption spectrum, binding energy and frontier molecular orbital levels of the complex were analyzed and compared with heme under the same level of calculation. Studies have predicted that the binding ability of heme ligand to iron is greater than that to chromium. However, the chemical stability of the complex formed by heme ligand and Cr is stronger than that formed by heme ligand and Fe.