Supporting Information

Analysis of the Pressure and Temperature Dependence of the Complex-Forming Bimolecular Reaction CH3OCH3 + Fe+

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Analysis of the Pressure and Temperature Dependence of the Complex-Forming Bimolecular Reaction CH3OCH3 + Fe+

Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, New Mexico 87117-57776, United States
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States
§ Max-Planck-Institut für Biophysikalische Chemie, Am Fassberg 11, D-37077 Göttingen, Germany
Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, D-37077 Göttingen, Germany
J. Phys. Chem. A, 2016, 120 (27), pp 5264–5273
DOI: 10.1021/acs.jpca.6b01125
Publication Date (Web): May 26, 2016
Copyright © 2016 American Chemical Society
This article is part of the Piergiorgio Casavecchia and Antonio Lagana Festschrift special issue.


Abstract Image

The kinetics of the reaction CH3OCH3 + Fe+ has been studied between 250 and 600 K in the buffer gas He at pressures between 0.4 and 1.6 Torr. Total rate constants and branching ratios for the formation of Fe+O(CH3)2 adducts and of Fe+OCH2 + CH4 products were determined. Quantum–chemical calculations provided the parameters required for an analysis in terms of statistical unimolecular rate theory. The analysis employed a recently developed simplified representation of the rates of complex-forming bimolecular reactions, separating association and chemical activation contributions. Satisfactory agreement between experimental results and kinetic modeling was obtained that allows for an extrapolation of the data over wide ranges of conditions. Possible reaction pathways with or without spin-inversion are discussed in relation to the kinetic modeling results.

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpca.6b01125.

  • It provides the molecular parameters of the various structures illustrated in Figure 4, such as obtained by the present quantum–chemical calculations.(PDF)

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Received 2 February 2016
Published online 26 May 2016
Published in print 14 July 2016