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Title:THE IMPORTANCE OF A GOOD FIT: THE MICROWAVE SPECTRA AND MOLECULAR STRUCTURES OF TRANS-1,2-DIFLUOROETHYLENE-HYDROGEN CHLORIDE AND CIS-1,2-DIFLUOROETHYLENE-HYDROGEN CHLORIDE
Author(s):Leung, Helen O.
Contributor(s):Yoon, Leonard H.; Marshall, Mark D.
Subject(s):Structure determination
Abstract:Previously studied complexes of hydrogen chloride with fluoroethylenes demonstrate that the secondary interaction between the chlorine atom of the HCl and a hydrogen of the ethylene occurs with the sterically accessible {it cis} H-atom in vinyl fluoride rather than the electrostatically favorable geminal hydrogen. However, with 1,1,2-trifluoroethylene the opposite occurs and electrostatics is favored over sterics. The two hydrogen atoms in {it trans}-1,2-difluoroethylene are electrostatically equivalent and each offer the possibility of interacting in a geminal or in a {it cis} fashion. Thus, the observed structure of {it trans}-1,2-difluoroethylene-HCl, with a secondary interaction to the {it cis} H-atom, is consistent with the favorable steric interactions associated with this configuration. On the other hand, in {it cis}-1,2-difluoroethylene only electrostatically-equivalent geminal H-atoms are present. We find that rather than adopting the sterically unfavorable arrangement found in 1,1,2-trifluoroethylene-HCl, the hydrogen chloride in this complex instead forms a bifurcated hydrogen bond with the two F-atoms, and there is no secondary interaction involving the chlorine atom.
Issue Date:6/20/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/96884
DOI:10.15278/isms.2017.TC06
Date Available in IDEALS:2017-07-27


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