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
Ab initio calculations of external charge effects on the isotropic 13C, 15N and 17O nuclear shieldings of amides
β Scribed by Poul Erik Hansen; Jens Abildgaard; Aage E. Hansen
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 628 KB
- Volume
- 224
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
In carbonyl compounds RCOX (X = H, Me, SR, Cl, F, OMe, OH, O-; R = H, Me), the 17O shift SiR 3 , N H 2 , values of the carbonyl group depend on the electron donor-acceptor properties of X, whereas the 13C shift values are determined by other factors too. By IGLO ab initio calculations, the di β eren
The susceptibility and chemical shielding of CO were determined with regard to the experimental and optimized bond length using coupled Hxtree-Fock calculations with loge gaussian basis sets. The complex Ale/CO was invest&xtcd with respect to the eq:ilibrium geometry and the 13C, "0 and 27Al NMR che
is slightly deeper than in Na+...CO. The minimum corresponding to CO...Lic is deeper than in Li+...CO. The 13C. "0 . 23Na and 'Li NMR shielding tensors were computed with the coupled Hartree-Fock method with large gussian basis sets.