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$C-H\cdots X$ (X = S, P) hydrogen bonding

Tijdschriftbijdrage - Tijdschriftartikel

Ondertitel:the complexes of halothane with dimethyl sulfide and trimethylphosphine
The formation of CH⋯S and CH⋯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⋯S and CH⋯P hydrogen bonds is compared to that of corresponding CH⋯O and CH⋯N hydrogen bonds.
Tijdschrift: Journal of Molecular Structure
ISSN: 0022-2860
Volume: 102
Pagina's: 90 - 95
Jaar van publicatie:2012
Trefwoorden:Fysische scheikunde