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
Leung, Helen O.
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https://hdl.handle.net/2142/91286
Description
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.
Issue Date
2016-06-22
Keyword(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.
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