Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation

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DOIResolve DOI: http://doi.org/10.1007/s11224-010-9700-0
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TypeArticle
Journal titleStructural Chemistry
ISSN1040-0400
Volume22
Issue2
Pages279285; # of pages: 7
AbstractThe molecular structures of 1-Br-4-F-C 6H 4 and 1-Cl-4-F-C 6H 4 have been studied in the gas phase using gas electron diffraction (GED) and ab initio methods. The structure of 1-Cl,4-F-C 6H 4 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. © 2010 Springer Science+Business Media, LLC.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology (NINT-INNT)
Peer reviewedYes
NPARC number21271068
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Record identifierf5764558-3e93-4b07-970a-8871bcbe1a16
Record created2014-03-24
Record modified2016-05-09
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