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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 Department of Chemistry, University of Fribourg, Fribourg, Switzerland
  • Zlatar, Matija Department of Chemistry, University of Fribourg, Fribourg, Switzerland - Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Belgrade, Serbia
  • Gruden-Pavlovic, Maja Department of Chemistry, University of Fribourg, Fribourg, Switzerland - Faculty of Chemistry, University of Belgrade, Belgrade, Serbia
  • Daul, Claude Department of Chemistry, University of Fribourg, Fribourg, Switzerland
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    22.04.2011
Published in:
  • Monatshefte für Chemie - Chemical Monthly : an International Journal of Chemistry. - 2011, vol. 142, no. 6, p. 593-597
Computational chemistry
Conformation
Coordination chemistry
Density functional theory
NMR spectroscopy
Ligand-field DFT
English 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.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
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Persistent URL
https://folia.unifr.ch/unifr/documents/302014
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