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| Hauptseite > Publikationsdatenbank > The reaction of Criegee intermediates with acids and enols > print |
| Hauptseite > Publikationsdatenbank > The reaction of Criegee intermediates with acids and enols > print |
| 001 | 838697 | ||
| 005 | 20240712101020.0 | ||
| 024 | 7 | _ | |a 10.1039/C7CP05132H |2 doi |
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| 100 | 1 | _ | |a Vereecken, Luc |0 P:(DE-Juel1)167140 |b 0 |e Corresponding author |
| 245 | _ | _ | |a The reaction of Criegee intermediates with acids and enols |
| 260 | _ | _ | |a Cambridge |c 2017 |b RSC Publ. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a The reaction of CH2OO, the smallest carbonyl oxide (Criegee intermediate, CI), with several acids was investigated using the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ quantum chemical method, as well as microvariational transition state theory and RRKM master equation theoretical kinetic methodologies. For oxoacids HNO3 and HCOOH, a 1,4-insertion mechanism allows for barrierless reactions with high rate coefficients, in agreement with literature experimental data. This mechanism relies on the presence of a double bond in the α-position to the acidic OH group. We predict that reactions of CI with enols will likewise have high rate coefficients, proceeding through a similar mechanism. The hydracid HCl was found to react through a less favorable 1,2-insertion reaction, leading to lower rate coefficients, again in good agreement with the literature. We conclude that the reaction mechanism is the main indicator for the reaction rate for CH2OO + acid reactions, with acidity only of secondary influence. At room temperature and 1 atm the main product for all reactions was found to be the thermalized hydroperoxide initial adduct, with minor yields of fragmentation products. One of the product channels characterized is a novel reaction path involving intramolecular H-abstraction after a roaming reaction in the OH + product radical complex formed by the dissociation of the hydroperoxide adduct; this channel is the lowest fragmentation route for some of the reactions studied. |
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| 773 | _ | _ | |a 10.1039/C7CP05132H |g p. 10.1039.C7CP05132H |0 PERI:(DE-600)1476244-4 |n 42 |p 28630-28640 |t Physical chemistry, chemical physics |v 19 |y 2017 |x 1463-9084 |
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