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Title:Does a second halogen atom affect the nature of intermolecular interactions in protic acid-haloethylene complexes? In (Z)-1-chloro-2-fluoroethylene-hydrogen chloride it most certainly does!
Author(s):Tandon, Hannah K.
Contributor(s):Marshall, Mark D.; Leung, Helen O.
Abstract:As part of a systematic study of the effect of chlorine substitution on the structures of protic acid-haloethylene complexes, the structure of the ({\it Z})-1-chloro-2-fluoroethylene-hydrogen chloride complex has been investigated using {\it ab initio} quantum chemistry calculations and microwave spectroscopy. Although theory predicts a non-planar equilibrium structure for this species, it is only 6 cm$^{-1}$ lower in energy than the planar geometry connecting the two equivalent minima on either side of the haloethylene plane, and the observed spectrum is consistent with a planar, average structure, likely the result of zero-point averaging. The geometry is unlike that of any previously characterized protic acid-haloethylene complex with a bifurcated primary interaction in which the hydrogen of the acid interacts with both the fluorine and the chlorine atoms on the haloethylene and there is no evidence for a secondary interaction involving the electron rich region of the acid. This structure can be contrasted to those of vinyl fluoride-hydrogen chloride (fluorine bound, planar ``top-binding,'' across the double bond), vinyl chloride-hydrogen chloride (chlorine bound, non-planar) and ({\it Z})-1-chloro-2-fluoroethylene-acetylene (chlorine bound, planar ``side-binding,'' at one end of the double bond).
Issue Date:2016-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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