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33 S NMR spectra of sulfonium salts: calculated and experimental
Author(s) -
Dickinson L. Charles,
Chesnut Donald B.,
Quin Louis D.
Publication year - 2004
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1473
Subject(s) - chemistry , sulfonium , bromide , iodide , ion , chloride , fluoride , nmr spectra database , chemical shift , inorganic chemistry , analytical chemistry (journal) , spectral line , computational chemistry , organic chemistry , salt (chemistry) , physics , astronomy
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.