Article ID Journal Published Year Pages File Type
5416666 Journal of Molecular Structure: THEOCHEM 2010 4 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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