Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH(100) and [MnH3buea(OH)]2−: Toward new MRI probes

摘要: Abstract Cancer is a global epidemic, which significantly affects all ages and socio-economic groups one reason the great difficulty of initial diagnostic phase. The Magnetic Resonance Imaging (MRI), through effective contrast agents, has greatly helped in diagnosis at stage. Recently, superparamagnetic iron oxide nanoparticles complexes with Mn 2+ have received attention due to their applications as agents for (MRI). Those materials can shorten T 2 ∗ transverse relaxation times. Thus, this work, face 100 δ-FeOOH complex [MnH 3 buea(OH)] 2− were studied explicit water molecules order obtain 1 H 17 O hyperfine coupling constants (HFCCs). Molecular dynamics (MD) simulations performed using ReaxFF program subsequent statistical inefficiency calculations. structures from MD simulation selected HFCC theoretical results suggest that considerably increase molecules. In addition, sensitive HFCCs parameters, however, , much more than relation parameters. Our findings point out promising alternative conventional agents.