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Calculation of ⁵⁹Co shielding tensor σ using LF–DFT

Senn, Florian ; Daul, Claude A.

In: Journal of Molecular Structure: THEOCHEM, 2010, p. -

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...