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Theoretical and infrared spectroscopic investigation of the O2- benzene and O4- benzene complexes

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

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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.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Schneider, H
Weber, JM
Myshakin, EM
Jordan, KDjordan@pitt.eduJORDAN
Bopp, J
Herden, T
Johnson, MA
Centers: Other Centers, Institutes, or Units > Center for Molecular and Materials Simulations
Date: 7 September 2007
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 127
Number: 8
DOI or Unique Handle: 10.1063/1.2759929
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
PubMed ID: 17764260
Date Deposited: 07 Nov 2012 19:28
Last Modified: 30 Oct 2017 22:55
URI: http://d-scholarship.pitt.edu/id/eprint/16147

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