On the mechanism and branching ratio of the CN + O2 → CO + NO reaction channel using transient IR emission spectroscopy

Fida Mohammad, Vernon R. Morris, William H. Fink, William M. Jackson

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

The contribution of the title reaction to the total reaction of CN + O2 has been determined, using time-resolved IR emission spectroscopy of the product CO(v″). This product channel is found to contribute up to 29% with 2% experimental variance to the total reaction. A contribution of this magnitude to the total reaction of CN + O2 by this product channel proceeding via a four-center transition state is energetically improbable. Ab initio calculations have been performed on two- and four-center transition states which are presumably formed in the reaction between CN radicals and molecular oxygen. The results of these calculations confirm the existence of a very high barrier to the formation of a four-center transition state. Consequently, a new mechanism for the formation of CO in reaction 1 is proposed. This new mechanism consists of two sequential steps rather than two parallel steps to explain the formation of the products NCO, O, and CO in the reaction CN + O2.

Original languageEnglish (US)
Pages (from-to)11590-11598
Number of pages9
JournalJournal of physical chemistry
Volume97
Issue number45
DOIs
StatePublished - 1993
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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