33S NMR spectra of sulfonium salts: calculated and experimental

Magnetic Resonance in Chemistry : MRC
L Charles DickinsonLouis D Quin

Abstract

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 (delta +48, CS2 = 0 ppm) and 2 (delta +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 delta +750 for the iodide of 2 is therefore to be replaced. Calculations provide a shift of delta +68 for S-methylthianium ion with equatorial methyl, indicating that the reported value of delta +670 for the iodide is also incorrect.

References

Apr 1, 2003·Journal of Computational Chemistry·Maurizio CossiVincenzo Barone

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Citations

Jun 3, 2006·Magnetic Resonance in Chemistry : MRC·Roberta Musio, Oronzo Sciacovelli
Nov 12, 2014·Physical Chemistry Chemical Physics : PCCP·Timm Lankau, Chin-Hui Yu

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