eprintid: 16147
rev_number: 13
userid: 1291
dir: disk0/00/01/61/47
datestamp: 2012-11-07 19:28:18
lastmod: 2017-10-30 22:55:31
status_changed: 2012-11-07 19:28:18
type: article
metadata_visibility: show
item_issues_count: 0
eprint_status: archive
creators_name: Schneider, H
creators_name: Weber, JM
creators_name: Myshakin, EM
creators_name: Jordan, KD
creators_name: Bopp, J
creators_name: Herden, T
creators_name: Johnson, MA
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creators_email: jordan@pitt.edu
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creators_id: 
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creators_id: 
creators_id: JORDAN
creators_id: 
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title: Theoretical and infrared spectroscopic investigation of the O2- benzene and O4- benzene complexes
ispublished: pub
divisions: sch_as_chemistry
full_text_status: public
abstract: 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.
date: 2007-09-07
date_type: published
publication: Journal of Chemical Physics
volume: 127
number: 8
refereed: TRUE
issn: 0021-9606
centers: cen_other_molecularmatsim
id_number: 10.1063/1.2759929
pmid: 17764260
citation:   Schneider, H and Weber, JM and Myshakin, EM and Jordan, KD and Bopp, J and Herden, T and Johnson, MA  (2007) Theoretical and infrared spectroscopic investigation of the O2- benzene and O4- benzene complexes.  Journal of Chemical Physics, 127 (8).   ISSN 0021-9606     
document_url: http://d-scholarship-dev.library.pitt.edu/16147/1/licence.txt