Now showing items 1-5 of 5
Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications
[Abstract] A set of 15 lanthanide-containing model systems was used to evaluate the performance of 15 commonly available density functionals (SVWN, SPL, BLYP, G96LYP, mPWLYP, B3LYP, BH&HLYP, B3PW91, BB95, mPWB95, TPSS, ...
Highly relaxing gadolinium based MRI contrast agents responsive to Mg2+ sensing
(Royal Society of Chemistry, 2012-04-28)
[Abstract] A Gd complex based on a polyphosphonated pyridyl ligand shows a very high stability in aqueous solution (logKEuL = 25.7), a high relaxivity (8.5 mM−1 s−1 at 25 °C and 20 MHz) and a marked and selective relaxivity ...
Definition of an intramolecular Eu‐to‐Eu energy transfer within a discrete [Eu2L] complex in solution
[Abstract] Ligand L, based on two do3a moieties linked by the methylene groups of 6,6′‐dimethyl‐2,2′‐bipyridine, was synthesized and characterized. The addition of Ln salts to an aqueous solution of L (0.01 M Tris‐HCl, pH ...
Solid state and solution structures of alkaline-earth complexes with lariat ethers containing aniline and benzimidazole pendants
[Abstract] Herein we report the synthesis and structural characterization of Mg(II), Ca(II), Sr(II) and Ba(II) complexes with bibracchial lariat ethers derived from 1,7-diaza-15-crown-5 and 1,7-diaza-12-crown-4 containing ...
Hyperfine coupling constants on inner‐sphere water molecules of GdIII‐based MRI contrast agents
[Abstract] Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner‐sphere water molecules of [Gd(H2O)8]3+ and different GdIII‐based magnetic resonance imaging contrast agents ...