%0 Journal Article
%@ 0021-9606
%A Schneider, H
%A Weber, JM
%A Myshakin, EM
%A Jordan, KD
%A Bopp, J
%A Herden, T
%A Johnson, MA
%D 2007
%F pittir:16147
%J Journal of Chemical Physics
%N 8
%T Theoretical and infrared spectroscopic investigation of the O2- benzene and O4- benzene complexes
%U http://d-scholarship-dev.library.pitt.edu/16147/
%V 127
%X The infrared spectra of the O2- benzene and O4- benzene complexes are determined by means of Ar predissociation spectroscopy. Several transitions due to CH stretch fundamentals and various combination bands are observed in the 2700-3100 cm-1 region. The experimental results are interpreted with the aid of electronic structure calculations. A comparison of the calculated and experimental spectra reveals that the spectrum of O2- benzene most likely arises from an isomer where the superoxide molecule binds preferentially to one CH group of benzene. In contrast, the spectrum of O4- benzene yields a CH pattern remarkably similar to that displayed by the C2 X- benzene (X=halogen) complexes, consistent with a structure with two CH groups equally involved in the bonding. The lower energy vibrational fundamental transitions of the O4- anion are recovered with a slight redshift in the O4- benzene spectrum, establishing that this charge-delocalized dimer ion retains its identity upon complexation. © 2007 American Institute of Physics.