Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416666 | Journal of Molecular Structure: THEOCHEM | 2010 | 4 Pages |
Abstract
59Co NMR shielding tensor Ï 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
F. Senn, C.A. Daul,