17O and 33S nuclear magnetic shielding of sulfur trioxides from the experimental measurements and theoretical calculations
Copyright © 2014 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 52(2014), 3 vom: 10. März, Seite 106-10 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't 17O and 33S NMR spectra ab initio shielding calculations sulfur oxides Oxygen Isotopes Sulfur Isotopes Sulfur Oxides sulfur trioxide |
| Zusammenfassung: | Copyright © 2014 John Wiley & Sons, Ltd. In a recent (17)O 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 |
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| Beschreibung: | Date Completed 07.10.2014 Date Revised 19.11.2015 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.4042 |