Electronic structure and magnetic properties of lanthanide complexes: Towards novel MRI contrast agents (MALANI)
Školitel: Prof. RNDr. Radek Marek, Ph.D.
Instituce: Masaryk University, Department of Chemistry, Faculty of Science
Obor: Physical chemistry
O mém projektu
Magnetic resonance imaging (MRI) contrast agents typically based on the lanthanide complexes are used to enhance the contrast image between healthy and tumor tissues in biological studies and human medicine applications. To design more efficient contrast agents based on Ln(III) compounds we need to understand their electronic and spin structure and predict their relaxation properties. In this project, some lanthanide-based candidates on MRI contrast agents will be investigated by combining the state-of-the-art quantum-chemical theory and experimental NMR spectroscopy. We will calibrate the computational approaches to structure and response properties, calculate EPR and NMR parameters for a series of isostructural lanthanide-based paramagnetic compounds (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er), and interpret the hyperfine NMR shifts in term of molecular, electronic, and spin structure. Further, the environment effects on the structures and the 1H, 13C and 17O NMR chemical shifts (hyperfine shielding) will be characterized. Last but not least, the dynamic effects on NMR shifts and relaxation times related to molecular motions and chemical exchange processes will be computed using MD simulations and DFT calculations. The MALANI project should contribute to rational development of CEST and PARACEST agents for MRI applications.