Unusual asymmetry in halobenzenes,a solid-state,gas-phase and theoretical investigation |
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Authors: | Sarah L Masters Iain D Mackie Derek A Wann Heather E Robertson David W H Rankin Simon Parsons |
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Institution: | (1) School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, UK;(2) National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada |
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Abstract: | The molecular structures of 1-Br-4-F-C6H4 and 1-Cl-4-F-C6H4 have been studied in the gas phase using gas electron diffraction (GED) and ab initio methods. The structure of 1-Cl,4-F-C6H4 in the crystalline phase has also been studied, but whilst the gaseous structures were found to possess C
2v symmetry, the solid-state structure was found to be quite distorted, with three molecules in the asymmetric unit. These fragments
only possess C
s symmetry in the plane of the molecules, as opposed to the C
2v symmetry observed in the gas phase. The bonding motifs within the solid-state structure are very unusual and unexpected,
with quite different C–F bond lengths for the three moieties, and are a result of weak hydrogen-halogen interactions within
the structure. |
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Keywords: | |
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