Dissociation of the pyridazine molecular ion

Min Kyoung Yim, Sun Hwa Jung, Joong Chul Choe

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

We have explored the potential energy surface for the dissociation of the pyridazine molecular ion using G3 model calculations. The pathways have been obtained for the formation of five possible C4H4 +• isomers by the loss of N2 and the consecutive H• loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of N2, which is formed via the allenylcarbene radical cation, and CH2=C-C=CH+ is the predominant product in the consecutive H• loss.

Original languageEnglish
Pages (from-to)721-724
Number of pages4
JournalBulletin of the Korean Chemical Society
Volume35
Issue number3
DOIs
StatePublished - 20 Mar 2014

Keywords

  • G3//B3LYP calculation
  • Kinetics
  • Reaction pathway
  • RRKM calculation

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