Shenderovich, Ilya G. (2024) Keep Your TEMPO Up: Nitroxide Radicals as Sensors of Intermolecular Interactions. MOLECULES, 29 (21): 5032. ISSN , 1420-3049
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This study examines experimental data on the influence of the surrounding medium and non-covalent interactions on the isotropic hyperfine coupling constant, Aiso(14N), of the stable nitroxide radical 2,2,6,6-Tetramethylpiperidin-1-yl)oxyl (TEMPO) in solution. The data were used to identify a density functional theory functional/basis set combination that accurately reproduces the experimental Aiso(14N) values. The variations in Aiso(14N) due to external factors are two orders of magnitude greater than the accuracy of its experimental measurements, making Aiso(14N) a highly sensitive experimental probe for quantifying these effects. Additionally, it was found that the proton-accepting ability of the N-O center dot moiety in TEMPO resembles that of the P=O moiety, enabling the simultaneous formation of two equally strong hydrogen bonds.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | OPEN-SHELL MOLECULES; NUCLEAR-MAGNETIC-RESONANCE; HYPERFINE SPLITTING CONSTANT; HYDROGEN-BOND FORMATION; PARAMAGNETIC-COMPLEXES; ORGANIC-LIGANDS; CONTACT SHIFTS; CLOSED-SHELL; ELECTRONIC-STRUCTURE; COUPLING-CONSTANTS; TEMPO; EPR; hyperfine coupling constant; hydrogen bonding; non-covalent interactions |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Jul 2025 08:06 |
| Last Modified: | 28 Jul 2025 08:06 |
| URI: | https://pred.uni-regensburg.de/id/eprint/63807 |
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