Theoretical Investigation of Product Channels in the CH3O2 Plus CN Reaction
Several reaction pathways on the potential energy surface (PES) for the radical-radical reaction of CH3O2 + CN have been investigated theoretically at the CCSD (T)//B3LYP/6-311++G (3df, 3pd) level. The calculations show that the CH3OOCN and CH3OONC are the most stable intermediates. The direct disso...
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| Veröffentlicht in: | Applied Mechanics and Materials 2013-08, Vol.380-384, p.4307-4310 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | Several reaction pathways on the potential energy surface (PES) for the radical-radical reaction of CH3O2 + CN have been investigated theoretically at the CCSD (T)//B3LYP/6-311++G (3df, 3pd) level. The calculations show that the CH3OOCN and CH3OONC are the most stable intermediates. The direct dissociation of CH3OOCN (im2) leading to CH3O + NCO is predominant on the energy surface, and the CH2O + HNCO are expected to be secondary products. |
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| ISSN: | 1660-9336 1662-7482 1662-7482 |
| DOI: | 10.4028/www.scientific.net/AMM.380-384.4307 |