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Electronic fine structure calculation of [Gd(DOTA)(H₂O)]⁻ using LF-DFT: The zero field splitting

  • Senn, Florian Département de Chimie, Université de Fribourg, Switzerland
  • Helm, Lothar Institut des sciences et ingénierie chimiques, Ecole polytechnique fédérale de Lausanne, Switzerland
  • Borel, Alain Information scientifique et bibliothèques, Ecole polytechnique fédérale de Lausanne, Rolex Learning Center, Lausanne, Switzerland
  • Daul, Claude Département de Chimie, Université de Fribourg, Switzerland
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    06.12.2011
Published in:
  • Comptes Rendus Chimie. - 2011, vol. 15, no. 2-3, p. 250-254
Zero field splitting (ZFS)
Ligand field-density functional theory (LF-DFT)
MRI contrast agent
English Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theory (LF-DFT). We apply this theory to calculate the ZFS of [Gd(DOTA)(H₂O)]⁻ from first principles, having an insight concerning the contributions determining the ZFS.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/302389
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