33S NMR spectra of sulfonium salts: calculated and experimental
| Autor: | L. Charles Dickinson, Louis D. Quin, D. B. Chesnut |
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| Rok vydání: | 2004 |
| Předmět: |
Bromides
Magnetic Resonance Spectroscopy Sulfonium Iodide Inorganic chemistry Sulfonium Compounds Analytical chemistry Thiophenes Trimethylsulfonium Chloride Ion Fluorides chemistry.chemical_compound Chlorides Bromide Cations Sulfur Isotopes medicine General Materials Science chemistry.chemical_classification Molecular Structure Chemical shift General Chemistry NMR spectra database chemistry medicine.drug |
| Zdroj: | Magnetic Resonance in Chemistry. 42:1037-1041 |
| ISSN: | 1097-458X 0749-1581 |
| DOI: | 10.1002/mrc.1473 |
| Popis: | 33S NMR chemical shifts were calculated by the scaled DFT and EMPI approaches for the fluoride, chloride and bromide of trimethylsulfonium ion (1) and S-methyltetrahydrothiophenium ion (2), in addition to the free cations. Experimental values were obtained for the iodides of 1 (δ +48, CS2 = 0 ppm) and 2 (δ +95), and were found to agree with the calculated values well within the standard deviation of 35 ppm (3.5% of the shielding range) established in earlier work for a great variety of sulfur compounds. An earlier literature value of δ +750 for the iodide of 2 is therefore to be replaced. Calculations provide a shift of δ +68 for S-methylthianium ion with equatorial methyl, indicating that the reported value of δ +670 for the iodide is also incorrect. Copyright © 2004 John Wiley & Sons, Ltd. |
| Databáze: | OpenAIRE |
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