Issue 2, 2002
From the journal:

Physical Chemistry Chemical Physics

Infrared spectra and ab initio calculations of matrix isolated dimethyl sulfone and its water complex

A. Givan,a   H. Grothe,b   A. Loewenschuss*a  and  C. J. Nielsenc  

* Corresponding authors

a Department of Inorganic and Analytical Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel

b Institute of Physical and Theoretical Chemistry, Technical University of Vienna, Austria

c Department of Chemistry, University of Oslo, Blindern, Norway

Abstract

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, ΔfH = −21 kJ mol−1, with a single O⋯H bond of one water hydrogen bonded to one oxygen of the sulfone.

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Article information

DOI
https://doi.org/10.1039/B107801C
Article type
Paper
Submitted
29 Aug 2001
Accepted
05 Nov 2001
First published
09 Jan 2002

Phys. Chem. Chem. Phys., 2002,4, 255-263

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Infrared spectra and ab initio calculations of matrix isolated dimethyl sulfone and its water complex

A. Givan, H. Grothe, A. Loewenschuss and C. J. Nielsen, Phys. Chem. Chem. Phys., 2002, 4, 255 DOI: 10.1039/B107801C

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