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, 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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
-
- RERO DOC 18112
- DOI 10.1016/j.theochem.2010.02.027
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301640
Statistics
Document views: 23
File downloads:
- dau_ccs.pdf: 42