Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting
Senn, Florian; Helm, Lothar; Borel, Alain; Daul, Claude A.
2012

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Abstract

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.

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Title Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting
Author(s) Senn, Florian ; Helm, Lothar ; Borel, Alain ; Daul, Claude A.
Published in Comptes Rendus Chimie
Volume 15
Issue 2-3
Pages 250-254
Date 2012
ISSN 16310748
Keywords
DOI https://doi.org/10.1016/j.crci.2011.10.008
Other identifier(s) View record in Web of Science
Laboratories LCIB
VPA-SISB
Record Appears in Scientific production and competences > SB - School of Basic Sciences > SB Archives > LCIB - Laboratory of Inorganic and Bioinorganic Chemistry
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Record creation date 2011-12-15

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