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Calculation of NMR and EPR Parameters. Edited by Martin Kaupp, Michael Bühl and Vladimir G. Malkin.

✍ Scribed by Christian Ochsenfeld

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
106 KB
Volume
44
Category
Article
ISSN
0044-8249

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An overview is given of the recent development and use of Ž . density functional methods in nuclear magnetic resonance NMR chemical-shift Ž . calculations. The available density functional theory DFT methods are discussed, and examples for their validation and application are given. Relativistic eff

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type nonbonding orbitals on heavy halogen or related substituents are largely responsible for significantly shielding spin᎐orbit-induced Ž . heavy-atom effects on nuclear magnetic resonance NMR chemical shifts of the neighboring atoms. This suggestion has been examined and confirmed by Ž . 13 densi