Title
Halogen bonding to a divalent sulfur atom: an experimental study of the interactions of <tex>$CF_{3}X$</tex> (X = Cl, Br, I) with dimethyl sulfide Halogen bonding to a divalent sulfur atom: an experimental study of the interactions of <tex>$CF_{3}X$</tex> (X = Cl, Br, I) with dimethyl sulfide
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens
Volume/pages
13(2011) :21 , p. 10204-10213
ISSN
1463-9076
1463-9084
ISI
000290732000032
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using FTIR and Raman spectroscopy, the formation of halogen bonded complexes of the trifluorohalomethanes CF3Cl, CF3Br and CF3I with dimethyl sulfide (DMS) dissolved in liquid krypton has been investigated. For CF3Br and CF3I, evidence was found for the formation of CXS halogen bonded 1 &#8758; 1 complexes. At higher concentrations of CF3I weak absorptions due to a 2 &#8758; 1 complex were also observed. Using spectra recorded at temperatures between 118 and 163 K, the complexation enthalpies for the complexes were determined to be −9.5(5) kJ mol−1 for CF3Br·DMS, −17.4(1) kJ mol−1 for CF3I·DMS and −30.8(16) kJ mol−1 for (CF3I·)2DMS. The results from the cryospectroscopic study are compared with ab initio calculations at the MP2/aug-cc-pVDZ(-PP) level. Apart from vibrational modes localized in the trifluorohalomethanes and the DMS moieties, for both CF3Br and CF3I, an additional band, which we assign as the intermolecular stretching mode in the complex, was identified in the infrared and Raman spectra.
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