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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
application/pdf ![]() | Abstract |
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 |