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INFRARED SPECTRA OF CHLORIDE-FLUOROBENZENE COMPLEXES: ELECTROSTATICS VS. H BONDING

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/31316

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Title: INFRARED SPECTRA OF CHLORIDE-FLUOROBENZENE COMPLEXES: ELECTROSTATICS VS. H BONDING
Creators: Schneider, Holger; Vogelhuber, Kristen M.; Weber, J. Mathias
Issue Date: 2007
Abstract: So far, there has been relatively little experimental information on the vibrational spectroscopy of anions involving aromatic molecules. We investigate the behavior of fluorinated benzene molecules as ligands bound to chloride ions. This constitutes a particularly interesting case, as their properties can be subtly tuned through the choice of the number and positions of F atoms in the molecule. The charge distribution in the aromatic ligand changes drastically in going from benzene with its negatively charged ring ($\pi$ system) and positively charged periphery (H atoms) to perfluorobenzene (positive ring, negative periphery). Consequently, Cl$^-$ binds to C$_6$H$_6$ via bifurcated H-bonds in the plane of the ligand, while it binds to C$_6$F$_6$ above the aromatic ring. We trace the bonding behavior of $\mathrm{Cl^- \cdot C_6F_nH_{6-n}}$ (n = 0 - 5) through the IR spectra of the complexes for all possible numbers and distributions of F atoms.
URI: http://hdl.handle.net/1811/31316
Other Identifiers: 2007-WH-12
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