Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts
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https://figshare.com/articles/dataset/Reaction_between_Peroxy_and_Alkoxy_Radicals_Can_Form_Stable_Adducts/7988498
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资源简介：
Peroxy
(RO2) and alkoxy (RO) radicals are prototypical
intermediates in any hydrocarbon oxidation. In this work, we use computational
methods to (1) study the mechanism and kinetics of the RO2 + OH reaction for previously unexplored “R” structures
(R = CH(O)CH2 and R = CH3C(O)) and (2) investigate
a hitherto unaccounted channel of molecular growth, R′O2 + RO. On the singlet surface, these reactions rapidly form
ROOOH and R′OOOR adducts, respectively. The former decomposes
to RO + HO2 and R(O)OH + O2 products, while
the main decomposition channel for the latter is back to the reactant
radicals. Decomposition rates of R′OOOR adducts varied between
103 and 0.015 s–1 at 298 K and 1 atm. The most long-lived
R′OOOR adducts likely account for some fraction of the elemental
compositions detected in the atmosphere that are commonly assigned
to stable covalently bound dimers.
创建时间：
2019-04-17
