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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Bibliographic Details
Published in:J Phys Chem A
Main Authors: Piletic, Ivan R., Howell, Richard, Bartolotti, Libero, Kleindienst, Tadeusz, Kaushik, Surender, Edney, Edward O.
Format: Artigo
Language:Inglês
Published: 2019
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Article
Online Access: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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