Comparing Structure and Dynamics of Solvation of Different Iron Oxide Phases for Enhanced Magnetic Resonance Imaging

Cancer is a global epidemic that significantly affects all ages and socioeconomic groups. One of the great difficulties of cancer is its diagnosis, mainly in the initial phase. Currently, the most used and effective technique for cancer diagnosis is Magnetic Resonance Imaging (MRI). For a better visualization of MRI images, it is necessary to use contrast agents (CAs). These CAs are paramagnetic compounds capable of enhancing the relaxation rates of water protons in tissues. The most used CAs in MRI are gadolinium (Gd3+) complexes. However, these CAs are very toxic to the body. Thus, in this study, the 100 faces of various iron oxides (δ‐FeOOH, α‐FeOOH, Fe2O3, Fe3O4) were analyzed in order to replace Gd3+ complexes. For this purpose, calculations of molecular dynamics (MD) were performed and the main conformations were selected using the OWSCA method for subsequent quantum calculations of the hyperfine coupling constant. The results show a large increase in Aiso values. Thus, it is suggested that the compounds studied may be promising CAs in MRI. The contrast agents are paramagnetic compounds capable of enhancing the relaxation rates of water protons in tissues for Magnetic Resonance Imaging (MRI). In this study, faces of various iron oxides (δ‐FeOOH, α‐FeOOH, Fe2O3, Fe3O4) were analyzed in order to replace conventional CAs. From our results, it is suggested that the compounds studied may be promising CAs in MRI.