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 language | English |
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Pages (from-to) | 3873-3879 |
Number of pages | 7 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 32 |
Issue number | 11 |
DOIs | |
State | Published - 20 Nov 2011 |
Keywords
- CBS calculation
- Kinetics
- Potential energy surface
- Reaction pathway
- RRKM calculation