Isomerization and dissociation of the acrylonitrile radical cation: A theoretical study

Sun Hwa Jung, Gee Hyung Lee, Joong Chul Choe

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The potential energy surface (PES) for the isomerizations and dissociations of the acrylonitrile radical cation was determined from the CBS-QB3 and CBS-APNO calculations. The Rice-Ramsperger-Kassel-Marcus model calculations were performed based on the PES in order to predict the competitions among the dissociation channels. The mechanisms for the loss of H, H2, CN, HCN, and HNC were proposed. The C3,H2,N+ ion formed by loss of H was predicted as a mixture of CH≡C-C≡NH+, CH≡C-N≡CH+, and CH2≡C- C≡N+. Furthermore CH≡C-C≡N+ was formed mainly by a consecutive 1,2-H shift and 1,2-H2 elimination.

Original languageEnglish
Pages (from-to)3873-3879
Number of pages7
JournalBulletin of the Korean Chemical Society
Volume32
Issue number11
DOIs
StatePublished - 20 Nov 2011

Keywords

  • CBS calculation
  • Kinetics
  • Potential energy surface
  • Reaction pathway
  • RRKM calculation

Fingerprint

Dive into the research topics of 'Isomerization and dissociation of the acrylonitrile radical cation: A theoretical study'. Together they form a unique fingerprint.

Cite this