Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems
✍ Scribed by Gómez, Sergio S.; Aucar, Gustavo A.
- Book ID
- 120418133
- Publisher
- American Institute of Physics
- Year
- 2011
- Tongue
- English
- Weight
- 524 KB
- Volume
- 134
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
The NMR nuclear shielding tensors for the series LaX 3 , with X = F, Cl, Br and I, have been computed using two-component relativistic density functional theory based on the zeroth-order regular approximation (ZORA). A detailed analysis of the inverse halogen dependence (IHD) of the La shielding was
The 27A1 NMR chemical shifts of the compounds AIX~ (X = H, F, C1, Br and I) are studied theoretically by the ab initio UI-lF/finite perturbation (FP) method including a previously proposed spin-orbit (SO) interaction. When the SO interaction is included, the calculated chemical shifts agree well wit