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Calculation of 59Co shielding tensor using LF–DFT

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author F. Senn, C.A. Daul,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Journal of Molecular Structure: THEOCHEM
Volume (Issue) 2010
Page(s) 105 - 108
Title of proceedings Journal of Molecular Structure: THEOCHEM
DOI 10.1016/j.theochem.2010.02.027


59Co NMR shielding tensor 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.