Infrared spectra of Cl-_(C6H6)mM=1, 2



Publication Details

Thompson, C. D., Poad, B. L. J., Emmeluth, C. & Bieske, E. J. (2006). Infrared spectra of Cl-_(C6H6)mM=1, 2. Chemical Physics Letters, 428 (1-3), 18-22.


The Cl--(C6H6)Arn n = 0,1,2 and Cl--(C6H6)2 complexes are investigated using photodissociation infrared spectroscopy in the CH stretch region and through ab initio calculations at the MP2/aug-cc-pVDZ level. The results indicate that Cl--C6H6 possesses a planar structure in which the benzene molecule is attached to the Cl- anion by a double hydrogen bond. The calculations predict that Cl (C6H6)2 has a C2 symmetry structure in which the two face-to-face benzene molecules are attached to the Cl anion by double hydrogen bonds. This structure is compatible with the measured Cl--(C6H6)2 infrared spectrum.

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