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Issue 19, 1997
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IR spectra, relative stability and angular geometry of vinyl chloride[ndash ]HCl, vinyl bromide[ndash ]HCl and allyl chloride[ndash ]HCl van der Waals complexes observed in liquefied argon

Abstract

The mid-IR spectra (4000–400 cm-1) of vinyl chloride–HCl, vinyl bromide–HCl and allyl chloride–HCl mixtures, dissolved in liquefied argon at 105 K, have been examined. In all spectra, evidence was found for the existence of a 1:1 van der Waals complex. At higher concentrations of hydrogen chloride, in the spectra of the vinyl chloride–HCl mixtures, absorption bands of a 1:2 species were also observed. Using spectra recorded at several temperatures between 95 and 120 K, the complexation enthalpies of CH2[double bond, length as m-dash]CHCl·HCl and CH2[double bond, length as m-dash]CHCl·(HCl)2 were determined to be -6.5±0.2 kJ mol-1 and -10.6±0.3 kJ mol-1, respectively.

A structural study, using abinitio calculations at the MP2/6-31+G** level, indicates that the complexation between vinyl chloride and HCl can occur either via the chlorine atom or via the π-bond. From a comparison of the experimental with the abinitio vibrational frequencies it was concluded that all observed bands of the 1:1 complex are due to a species complexed via the chlorine atom. A similar conclusion applies to the vinyl bromide and allyl chloride complexes.

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Article type: Paper
DOI: 10.1039/A702484C
Citation: J. Chem. Soc., Faraday Trans., 1997,93, 3453-3461
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    IR spectra, relative stability and angular geometry of vinyl chloride[ndash ]HCl, vinyl bromide[ndash ]HCl and allyl chloride[ndash ]HCl van der Waals complexes observed in liquefied argon

    W. A. Herrebout and B. J. van der Veken, J. Chem. Soc., Faraday Trans., 1997, 93, 3453
    DOI: 10.1039/A702484C

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