17O and 33S nuclear magnetic shielding of sulfur trioxides from the experimental measurements and theoretical calculations |
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Authors: | Włodzimierz Makulski Adam Tulewicz Andrzej Leś |
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Affiliation: | Faculty of Chemistry, University of Warsaw, , 02‐093 Warsaw, Poland |
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Abstract: | In a recent 17O NMR spectra of liquid sulfur trioxide, several unexpected peaks appeared with the temperature‐dependent integrated peak ratio. In order to interpret NMR spectra and assign peaks to possible molecular structures, the theoretical quantum mechanical density functional theory and Møller–Plesset second‐order perturbation theory calculations were performed. It is suggested that in the liquid sulfur trioxide, apart from monomeric SO3, a significant amount of (SO3)3 cyclic trimers should appear. No theoretical data support hypothesis on (SO3)2 dimers formation. Copyright © 2014 John Wiley & Sons, Ltd. |
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Keywords: | NMR spectra 17O and 33S ab initio shielding calculations sulfur oxides |
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