This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets
Iterative LORG calculations of nuclear magnetic shieldings. 13C shielding tensors in 2-norbornenone
β Scribed by Thomas D. Bouman; Aage E. Hansen
- Book ID
- 107733108
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 455 KB
- Volume
- 149
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
It is shown that, for an oriented sample, the 13C magnetic shielding tensor of a specific nucleus can be determined from the spinning sideband intensities in a 2D spectrum obtained from a 13C rotor-synchronized 2D CPMAS experiment, originally designed by Harbison and co-workers (G.S. Harbison, V. Vo
## Abstract The ^13^C nuclear shielding in methanol, ethanol and isopropanol has been measured over the temperature range 186β325 K. Corrections to the observed shifts have been made to allow for the temperature dependence of the shielding of the external tetramethylsilane reference and for the tem