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Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Senn, Florian ; Zlatar, Matija ; Gruden-Pavlovic, Maja ; Daul, Claude

In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597

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    Title
    • Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT
    Author
    • Senn, Florian. Department of Chemistry, University of Fribourg, Fribourg, Switzerland
    • Zlatar, Matija. Department of Chemistry, University of Fribourg, Fribourg, Switzerland
    • Gruden-Pavlovic, Maja. Department of Chemistry, University of Fribourg, Fribourg, Switzerland
    • Daul, Claude. Department of Chemistry, University of Fribourg, Fribourg, Switzerland
    Document Type
    • Postprint
    Language
    • English
    Published in
    • Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597. Springer Vienna
    Other Version
    OAI-PMH Identifier
    • oai:doc.rero.ch:312158
    Summary
    The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the 59Co nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (λλλ, λλδ, λδδ, and δδδ) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)3]3+. The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the 59Co NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes. Graphical abstract