A. Givan, H. Grothe, A. Loewenschuss, C. Nielsen:
"Infrared spectra and ab initio calculations of matrix isolated dimethyl sulfone and its water complex.";
Physical Chemistry Chemical Physics, 4 (2002), S. 255 - 263.

Kurzfassung englisch:
The infrared spectrum of (CH3)2SO2 (dimethyl sulfone) trapped in several rare gas matrices is reported. Results are compared to previous gas phase and solid state spectra. In water-containing matrices, bands attributed to the ((CH3)2SO2)*(H2O) molecular complex are identified. Spectral results are discussed with reference to the bonding scheme suggested by theoretical ab initio calculations. The similarities to the previously recorded(H2SO4)*(H2O) mode frequencies shed light on the bonding scheme of both. The complex formation between H2O and dimethyl sulfone was studied by ab initio B3LYP computations using the aug-cc-pVTZ basis sets. The calculations show the existence of a stable 1 : 1 complex of Cs symmetry, DfH¼ 21 kJ mol 1, with a single O H bond of one water hydrogen bonded to one oxygen of the sulfone.

"Offizielle" elektronische Version der Publikation (entsprechend ihrem Digital Object Identifier - DOI)

Elektronische Version der Publikation:

Erstellt aus der Publikationsdatenbank der Technischen Universität Wien.