Files in this item

FilesDescriptionFormat

application/vnd.openxmlformats-officedocument.presentationml.presentation

676381.pptx (42MB)
PresentationMicrosoft PowerPoint 2007

application/pdf

1843.pdf (15kB)
AbstractPDF

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. 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: 2017-01-26
﻿