Shenderovich, Ilya G. (2023) Experimentally Established ¹⁵N NMR Absolute Shielding Scale for Theoretical Calculations. JOURNAL OF PHYSICAL CHEMISTRY A, 127 (26). pp. 5547-5555. ISSN 1089-5639, 1520-5215
Full text not available from this repository. (Request a copy)Abstract
The nitrogen atom of 2,6-di-tert-butyl-N,N-diethylpyridin-4-amine (DEAP) is notavailable for non-covalent interactions. This molecule has been usedto define the reference N-15 NMR absolute chemical shielding(& sigma;(ref)) required to convert between the chemical shiftscale used in experiments and the absolute shielding scale used intheoretical calculations. The accuracy of the obtained & sigma;(ref) was tested for solid samples of acetanilide-N-15, the protonated homodimer of pyridine-N-15, and poly(4-vinylpyridine-N-15). Experimental N-15 NMR chemical shift tensorswere compared to N-15 NMR shielding tensors calculated usingthe TPSSh, B3LYP, and & omega;B97XD functionals and the polarizablecontinuum model approximation. General recommendations are given forthe smallest reliable basis set size. The reported structure of DEAPcan be used to calculate & sigma;(ref) for any other calculationmethod.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SOLID-STATE; PROTON-TRANSFER; GAS-PHASE; CHEMICAL-SHIFTS; BASIS-SETS; SPECTROSCOPY; COMPLEXES; CRYSTALLOGRAPHY; HYDROGENATION; MOLECULES |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Feb 2024 07:14 |
| Last Modified: | 27 Feb 2024 07:14 |
| URI: | https://pred.uni-regensburg.de/id/eprint/59074 |
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