Magnetic susceptibility differences between tissues can be utilized as a new type of contrast in MRI. In this paper we indicated paramagnetic properties of Deoxyhemoglobin and Aquomethemoglobin using the Density Functional Theory (DFT). Deoxyhemoglobin and Aquomethemoglobin are the heme derivatives in the human body. We calculated geometries, binding energies, electronic and magnetic properties of them using GGA+U (U=3.5 eV). We obtained a magnetic moment about 4 μB and 4.72 μB for deoxyhemoglobin and aquomethemoglobin. Our results show a good agreement with the experimental reports.
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