We examine how the location of a second halogen atom in a halogen-substituted ethylene affects the nature of intermolecular interactions. Ab initio quantum chemistry calculations have been performed on the HF and HCl complexes, respectively, of (E)-1-chloro-2-fluoroethylene and (Z)-1-chloro-2-fluoroethylene. Observed microwave rotational spectra for these two complexes of (E)-1-chloro-2-fluoroethylene show that in each case the acid binds across the ethylene double bond, interacting with both H and F in the ethylene subunit, consistent with theoretical predictions. On the other hand, rotational spectra for the analogous complexes with (Z)-1-chloro-2-fluoroethylene have resisted assignment, presumably because of the multiple low energy structures predicted by theory, which could lead to complications from large amplitude motions.

Effect of a second halogen atom on the nature of intermolecular interactions in protic acid-haloethylene bimolecular complexes

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.