Modern Magnetic Resonance || Ab Initio Calculation of NMR Shielding Constants
β Scribed by Webb, Graham A.
- Book ID
- 120884610
- Publisher
- Springer Netherlands
- Year
- 2006
- Weight
- 222 KB
- Category
- Article
- ISBN
- 1402039107
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π SIMILAR VOLUMES
## Ε½ . Ε½ . The gauge-independent atomic orbital GIAO method has been used within the coupled Hartree-Fock CHF approximation to compute 1 H and 13 C NMR shielding constants for solid acetylene. As the amount of surrounding crystal lattice is increased, the shielding anisotropy of the carbon nuclei
Ab initiu methods are now known to reproduce satisfactorily the nuclear magnetic shielding for various first-and second-row nuclei. In this paper, calculated values for the '19Sn shielding in SnH,, Sn(CH,), and SnCI, are presented and compared with the recently established absolute shielding scale.