Shenderovich, Ilya G. (2021) 1,3,5-Triaza-7-Phosphaadamantane (PTA) as a P-31 NMR Probe for Organometallic Transition Metal Complexes in Solution. MOLECULES, 26 (5): 1390. ISSN , 1420-3049
Full text not available from this repository. (Request a copy)Abstract
Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its P-31 chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this P-31 chemical shift. This approach has been tested on a variety of the metals of groups 8-12 and molecular structures. General recommendations for appropriate basis sets are reported.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ; solvent effect; P-31 NMR; condensed matter; polarizable continuum model; reaction field; external electric field |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 08 Aug 2022 09:31 |
| Last Modified: | 08 Aug 2022 09:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/46126 |
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