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Title:Does a second halogen atom affect the nature of intermolecular interactions in protic acid-haloethylene complexes? In (E)-1-chloro-2-fluoroethylene-hydrogen chloride it depends on how you look at it
Author(s):Leung, Helen O.
Contributor(s):Marshall, Mark D.
Subject(s):Clusters/Complexes
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 E})-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 7 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 very similar to the fluorine binding, vinyl fluoride-hydrogen chloride complex, suggesting that the substitution of chlorine for a hydrogen {\it trans} to the fluorine atom has very little effect on intermolecular interactions in this case. On the other hand, vinyl chloride-hydrogen chloride adopts a non-planar, chlorine binding configuration so that alternatively one could say that the presence of fluorine has a large effect on protic acid-chlorine interactions.
Issue Date:2016-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Type:Text
Language:En
URI:http://hdl.handle.net/2142/91286
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22


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