Title
<tex>$C-H\cdots X$</tex> (X = S, P) hydrogen bonding : the complexes of halothane with dimethyl sulfide and trimethylphosphine
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1023(2012) , p. 90-95
ISSN
0022-2860
ISI
000308971900017
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The formation of CH&#8943;S and CH&#8943;P hydrogen bonded complexes of halothane, CHBrClCF3, with dimethyl sulfide(-d6) and trimethylphosphine(-d9) have been studied in solutions of liquid krypton using infrared and Raman spectroscopy. In the 1:1 complexes, the halothane CH stretching mode is found to be red-shifted by 43 cm−1 in the dimethyl sulfide complex, and by 63 cm−1 in the trimethylphosphine complex. The complexation enthalpies were derived and amount to −10.7(2) and −11.2(2) kJ mol−1 for the respective complexes. The experiments were supported by ab initio calculations and Monte Carlo simulations. The obtained data for the CH&#8943;S and CH&#8943;P hydrogen bonds is compared to that of corresponding CH&#8943;O and CH&#8943;N hydrogen bonds.
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