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

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Abstract

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.

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Acknowledgments

This work was supported by the Swiss National Science Foundation and the Serbian Ministry of Science (grant no. 172035).

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Authors and Affiliations

  1. Department of Chemistry, University of Fribourg, Fribourg, Switzerland

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

  2. Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Belgrade, Serbia

    Matija Zlatar

  3. Faculty of Chemistry, University of Belgrade, Belgrade, Serbia

    Maja Gruden-Pavlovic

Authors
  1. Florian Senn
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  2. Matija Zlatar
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  3. Maja Gruden-Pavlovic
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  4. Claude Daul
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Correspondence to Maja Gruden-Pavlovic.

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Senn, F., Zlatar, M., Gruden-Pavlovic, M. et al. Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT. Monatsh Chem 142, 593–597 (2011). https://doi.org/10.1007/s00706-011-0491-9

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  • DOI: https://doi.org/10.1007/s00706-011-0491-9

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