6533b826fe1ef96bd12851c9

RESEARCH PRODUCT

Direct detection of 17O NMR in [Gd(DOTA)]- by NMR Spectroscopy

Luca FusaroAlessandro BagnoGirolamo Casella

subject

lanthanide complexesLanthanideGadoliniumchemistry.chemical_elementImaging agentsCatalysisNMR spectroscopy; Density functional calculations; lanthanide complexes; gadolinium; O-17 nmrParamagnetismchemistry.chemical_compoundNMR spectroscopyNuclear magnetic resonanceLanthanidesDOTAHyperfine structureChemistryOrganic ChemistryRelaxation (NMR)General ChemistryNuclear magnetic resonance spectroscopyDensity functional calculationsSettore CHIM/03 - Chimica Generale E InorganicaQuadrupole17O NMR Lanthanides DFTCondensed Matter::Strongly Correlated ElectronsgadoliniumO-17 nmr

description

The 17O NMR spectrum of the non-coordinated carboxyl oxygen in the GdIII-DOTA (DOTA = tetraazacyclododecanetetraacetic acid) complex has been observed experimentally. Its line width is essentially unaffected by paramagnetic relaxation due to gadolinium, and is only affected by the quadrupole pathway. The results are supported by the relevant parameters (hyperfine and quadrupole coupling constants) calculated by relativistic DFT methods. This finding opens up new avenues for investigating the structure and reactivity of paramagnetic GdIII complexes used as contrast agents in magnetic resonance imaging.

yearjournalcountryeditionlanguage
2015-01-01
10.1002/chem.201405092http://hdl.handle.net/10447/106457