Abstract
By using ECP28MDF/6-311G* method in density functional theory (DFT), theoretical calculation and molecular simulation of the complex formed by heme ligands and Hydrargyrum (Complex-Hg) which not reported in the literature, and the structure was optimized. The configuration, infrared spectrum, binding energy, ultraviolet-visible absorption spectrum, and frontier molecular orbital energy level of Complex-Hg and heme were simulated and compared, the results all showed that the ability of heme ligands to capture iron is significantly stronger than that of Hydrargyrum, and the binding energy of heme is also stronger than Complex-Hg. However, the stability of Complex-Hg is stronger than heme.
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