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- W4200388840 abstract "The reactivity of carbonyl oxides has previously been shown to exhibit strong conformer and substituent dependencies. Through a combination of synchrotron-multiplexed photoionization mass spectrometry experiments (298 K and 4 Torr) and high-level theory [CCSD(T)-F12/cc-pVTZ-F12//B2PLYP-D3/cc-pVTZ with an added CCSDT(Q) correction], we explore the conformer dependence of the reaction of acetaldehyde oxide (CH3CHOO) with dimethylamine (DMA). The experimental data support the theoretically predicted 1,2-insertion mechanism and the formation of an amine-functionalized hydroperoxide reaction product. Tunable-vacuum ultraviolet photoionization probing of anti- or anti- + syn-CH3CHOO reveals a strong conformer dependence of the title reaction. The rate coefficient of DMA with anti-CH3CHOO is predicted to exceed that for the reaction with syn-CH3CHOO by a factor of ∼34,000, which is attributed to submerged barrier (syn) versus barrierless (anti) mechanisms for energetically downhill reactions." @default.
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- W4200388840 date "2021-12-23" @default.
- W4200388840 modified "2023-10-16" @default.
- W4200388840 title "Dramatic Conformer-Dependent Reactivity of the Acetaldehyde Oxide Criegee Intermediate with Dimethylamine <i>Via</i> a 1,2-Insertion Mechanism" @default.
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- W4200388840 doi "https://doi.org/10.1021/acs.jpca.1c08941" @default.
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