17O and 33S nuclear magnetic shielding of sulfur trioxides from the experimental measurements and theoretical calculations.
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.
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.
Włodzimierz
W
Makulski
Adam
A
Tulewicz
Andrzej
A
Leś
D009682:Magnetic Resonance Spectroscopy / Q000592:standards; D010103:Oxygen Isotopes; D011789:Quantum Theory; D012015:Reference Standards; D013460:Sulfur Isotopes; D013461:Sulfur Oxides / Q000737:chemistry*
D010103:Oxygen Isotopes; D013460:Sulfur Isotopes; D013461:Sulfur Oxides; C011118:sulfur trioxide
17O and 33S; NMR spectra; ab initio shielding calculations; sulfur oxides