Dynamics, NMR parameters and hyperfine coupling constants of the Fe3O4(100)–water interface: Implications for MRI probes

• Published in: Chemical physics letters 2014-08, Vol.609, p.88-92
• Main Authors: Gonçalves, Mateus A., Peixoto, Fernando C., da Cunha, Elaine F.F., Ramalho, Teodorico C.
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2014.06.030

[Display omitted] •Magnetite (Fe3O4) is an iron oxide widely used as contrast agent in MRI.•Theoretical description of the solute–solvent interaction and its influence on spectroscopic properties.•Theoretical studies of 1H HFCC values of water molecules in the presence and absence of Fe3O4.•It is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters. Magnetite is an iron oxide widely used as contrast agent in MRI, receiving considerable interest from nanoscience and nanotechnology. In this work, the face 100 of the magnetite structure was studied with water in order to obtain 1H hyperfine coupling constants (HFCCs). Molecular dynamics (MD) calculations were performed using the ReaxFF program and for statistical inefficiency, structures were selected for HFCC and NMR calculations. From our theoretical findings, the magnetite in solution considerably increases the 1H HFCC of water molecules. From our results, it is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters.