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• W2792967154 endingPage "2502" @default.
• W2792967154 startingPage "2485" @default.
• W2792967154 abstract "The vinyl hydroperoxide (VHP), the major isomerization product of the syn-alkyl Criegee intermediate (CI) formed in alkene ozonolysis, is a direct precursor of hydroxyl radical (OH), the most important oxidant in the troposphere. While simulations of CI reactivity have usually assumed the VHP to be a prompt and quantitative source of OH, recent quantum chemical studies have revealed subtleties in VHP reactivity such as a barrier to peroxy bond homolysis and a possible rearrangement to a hydroxycarbonyl. In this work, we use M06-L, Weizmann-1 Brueckner Doubles, and equation-of-motion spin-flip coupled-cluster theories to calculate a comprehensive reaction mechanism for the syn and anti conformers of the parent VHP formed in trans-2-butene ozonolysis and the 1-methyl VHP formed in 2,3-dimethyl-2-butene ozonolysis. We predict that for the parent VHP the anti homolysis transition structure (TS) is 3 kcal mol–1 lower in energy than the syn TS, but for the 1-methyl system, the syn TS is 2 kcal mol–1 lower in energy. Statistical rate theory simulations based on the quantum chemical data predict that the parent VHP preferentially decomposes to vinoxy and OH radicals under all tropospheric conditions, while the 1-methyl VHP preferentially decomposes to 1-methylvinoxy and OH radicals only close to 298 K; at 200 K, the 1-methyl VHP preferentially rearranges to hydroxyacetone. Lower temperatures and higher pressures favor the temporary accumulation of both the parent and the 1-methyl VHP." @default.
• W2792967154 created "2018-03-29" @default.
• W2792967154 creator A5000140627 @default.
• W2792967154 creator A5002593637 @default.
• W2792967154 creator A5019424895 @default.
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• W2792967154 creator A5039206118 @default.
• W2792967154 creator A5046413104 @default.
• W2792967154 creator A5060702693 @default.
• W2792967154 creator A5075307844 @default.
• W2792967154 date "2018-02-12" @default.
• W2792967154 modified "2023-09-27" @default.
• W2792967154 title "Quantum Chemical and Statistical Rate Theory Studies of the Vinyl Hydroperoxides Formed in <i>trans</i>-2-Butene and 2,3-Dimethyl-2-butene Ozonolysis" @default.
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