Solid-State NMR and Density Functional Investigation of Carbon-13 Shielding Tensors in Metal−Olefin Complexes †
✍ Scribed by Havlin, Robert; McMahon, Michael; Srinivasan, Ranjani; Le, Hongbiao; Oldfield, Eric
- Book ID
- 125960381
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 199 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
## Abstract This paper presents novel measurements and calculations of the olefinic ^13^C chemical shift tensor principal values in several metal diene complexes. The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds.
This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ž . including atomic orbitals GIAO is given.