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Title: Vibrational dynamics of zero-field-splitting hamiltonian in gadolinium-based MRI contrast agents from ab initio molecular dynamics

The electronic relaxation of gadolinium complexes used as MRI contrast agents was studied theoretically by following the short time evolution of zero-field-splitting parameters. The statistical analysis of ab initio molecular dynamics trajectories provided a clear separation between static and transient contributions to the zero-field-splitting. For the latter, the correlation time was estimated at approximately 0.1 ps. The influence of the ligand was also probed by replacing one pendant arm of our reference macrocyclic complex by a bulkier phosphonate arm. In contrast to the transient contribution, the static zero-field-splitting was significantly influenced by this substitution.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [1]
  1. DSM/IRAMIS/NIMBE (CEA-CNRS UMR3299), Commissariat à l’Énergie Atomique, 91191 Gif-sur-Yvette (France)
  2. (France)
  3. École Normale Supérieure, Département de Chimie, ENS-CNRS-UPMC UMR8640, 75005 Paris (France)
Publication Date:
OSTI Identifier:
22308746
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; APPROXIMATIONS; CONTRAST MEDIA; GADOLINIUM; GADOLINIUM COMPLEXES; HAMILTONIANS; LIGANDS; MOLECULAR DYNAMICS METHOD; NMR IMAGING