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Multigenerational Theoretical Study of Isoprene Peroxy Radical 1–5-Hydrogen Shift Reactions that Regenerate HO(x) Radicals and Produce Highly Oxidized Molecules
A computational protocol is employed to glean new insight into the kinetics of several 1,5-hydrogen atom (H) shift reactions subsequent to first- and second-generation OH/ O2 additions to isoprene. The M06–2X density functional was initially used with the Nudged Elastic Band (NEB) method to determin...
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| Vydáno v: | J Phys Chem A |
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| Hlavní autoři: | , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2019
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6747697/ https://ncbi.nlm.nih.gov/pubmed/30589543 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.8b09738 |
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