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 language | English |
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Pages (from-to) | 721-724 |
Number of pages | 4 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 35 |
Issue number | 3 |
DOIs | |
State | Published - 20 Mar 2014 |
Keywords
- G3//B3LYP calculation
- Kinetics
- Reaction pathway
- RRKM calculation