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- W2034850892 abstract "We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH2OO and anti/syn-CH3C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH2OO and anti-CH3C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH3C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C-H bonds. For syn-CH3C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH3 group by the terminal O atom producing CH2C(H)O-OH. At 298 K, the intramolecular insertion process in CH2OO was found to be 600 times faster than the commonly assumed ring-closing reaction." @default.
- W2034850892 created "2016-06-24" @default.
- W2034850892 creator A5011722221 @default.
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- W2034850892 date "2015-03-27" @default.
- W2034850892 modified "2023-10-16" @default.
- W2034850892 title "A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states" @default.
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- W2034850892 doi "https://doi.org/10.1063/1.4914987" @default.
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