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Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene
The chemical reaction mechanism of NO addition to two β and δ isoprene hydroxy-peroxy radical isomers is examined in detail using density functional theory, coupled cluster methods and the energy resolved master equation formalism to provide estimates of rate constants and organic nitrate yields. At...
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| Publicat a: | J Phys Chem A |
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| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6061928/ https://ncbi.nlm.nih.gov/pubmed/28976756 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.7b08229 |
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