Cl--C6H6, Br--C6H6, and I--C6H6 anion complexes: Infrared spectra and ab initio calculations

Abstract

The infrared spectra of the Cl--Bz, Br--Bz, and I--Bz complexes are each dominated by a doublet, only slightly redshifted from the benzene Fermi tetrad. This doublet corresponds to a similar feature in simulated spectra for the bifurcated form of the complexes. Although the minimum energy structures appear to involve a bifurcated H-bond, the linear H-bonded form is predicted to lie only slightly higher in energy.