Designs of Gd(III)-based magnetic resonance imaging contrast agents: Static and transient zero-field splitting contributions to the electronic relaxation and their impact on relaxitivity

Article Abstract:

A multiple-frequency (9.4-325 GHz) and variable-temperature (276-320 K) electron paramagnetic resonance (EPR) study on low molecular weight gadolinium(III) complexes for potential use as magnetic resonance imaging (MRI) contrast agents is performed. The EPR results conclude that electronic relaxation would have no effect on the efficiency of Gd(III)-based MRI contrast agents designed for studies at very high magnetic fields.

Science & research, Gadolinium, Research, Analysis, Electric properties, Spectra, Magnetic fields, Thermal properties, Electron paramagnetic resonance

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Theoretical investigation of the binding of small molecules and the intramolecular agostic interaction at Tungsten centers with carbonyl and phosphine ligands

Article Abstract:

An investigation of the parameters governing both the binding of small molecules to different tungsten complexes and agostic bonding in the W[(CO).sub.3][(P[Cy.sub.3]).sub.2] complex applying ab initio MP2 calculations with and without basis set superposition error (BSSE) correction is described. It is suggested that BSSE correction are a must for quantitative predictions for bimolecular reactions.

Tungsten, Ligands, Ligands (Chemistry), Carbonyl compounds, Chemical properties

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