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33S NMR spectra of sulfonium salts: calculated and experimental

✍ Scribed by L. Charles Dickinson; Donald B. Chesnut; Louis D. Quin

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 116 KB
Volume: 42
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1473

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✦ Synopsis

Abstract

^33^S 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, CS~2~ = 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.

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