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- W2611156754 endingPage "2441" @default.
- W2611156754 startingPage "2431" @default.
- W2611156754 abstract "ABSTRACTThe aim of this study was to present the reaction mechanism channels between arsine (AsH3) and hydroxyl (OH) which was evaluated at CCSD(T)/CBS//CCSD/cc-pVTZ level. One potential channel is the hydrogen abstraction pathway (R1), leading to AsH2 and H2O products, which occurs due to the formation of an entrance complex (AsH3OH) followed by a 1,2-hydrogen shift pathway (involving the proton transfer from the arsine group to hydroxyls, with one leading to the products). Additional channels are accessed via H-elimination pathways of the entrance complexes, forming arsinous acid (AsH2OH; R2) and arsine oxide (AsH3O; R3). In this respect, R2 is the only exoergic route of the three exit channels, representing the major branching ratio at 200–1000 K and, after 2000 K, R1 increases gradually becoming the major route of this reaction. In contrast, even at 4000 K, R3 is a highly unfeasible pathway. Therefore, the information predicted here provides new insights into the neutral–neutral chemical reaction dyna..." @default.
- W2611156754 created "2017-05-12" @default.
- W2611156754 creator A5061990567 @default.
- W2611156754 date "2017-05-05" @default.
- W2611156754 modified "2023-09-24" @default.
- W2611156754 title "Exploring the reaction channels between arsine and the hydroxyl radical" @default.
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- W2611156754 doi "https://doi.org/10.1080/00268976.2017.1322224" @default.
- W2611156754 hasPublicationYear "2017" @default.
- W2611156754 type Work @default.