Calculation of ⁵⁹Co shielding tensor σ using LF–DFT
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Senn, Florian
Département de chimie, Université de Fribourg, Switzerland
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Daul, Claude
Département de chimie, Université de Fribourg, Switzerland
Published in:
- Journal of Molecular Structure: THEOCHEM. - 2010, vol. 954, no. 1-3, p. 105-108
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.
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/301640
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