Journal article

Calculation of ⁵⁹Co shielding tensor σ using LF–DFT

  • Senn, Florian Département de chimie, Université de Fribourg, Switzerland
  • Daul, Claude Département de chimie, Université de Fribourg, Switzerland
    01.03.2010
Published in:
  • Journal of Molecular Structure: THEOCHEM. - 2010
English ⁵⁹Co NMR shielding tensor σ calculation using perturbation theory within the framework of Ligand Field–Density Functional Theory (LF–DFT) [1] is implemented for transition-metal complexes as an extension of the LF–DFT methodology. We give some first results for absolute and relative shielding tensors, which are in a good agreement with experimental results as well as with other theoretical calculations.
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/301640
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